3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one

C185H179F23N48O27S3 — CID 158237124

IUPAC3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one
SMILESC=C1CN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CCN1.CC(=O)CCS(=O)(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.COCCCn1cc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)ccc1=O.COCCCn1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)cc1=O.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(OCCCO)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)CCC(C)(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(OCCN(C)C)c1
InChIInChI=1S/C25H25F3N6OS.C25H26F3N5O4S.C24H22F3N7O2.C23H20F3N5O5S.C22H22F3N7O3.2C22H21F3N6O4.C22H22F2N6O4/c1-17-29-23(24-30-22(16-36-24)19-6-8-21(9-7-19)35-25(26,27)28)31-34(17)15-18-4-3-5-20(14-18)33-12-10-32(2)11-13-33;1-16-29-22(23-30-21(32-37-23)18-8-10-19(11-9-18)36-25(26,27)28)31-33(16)15-17-6-5-7-20(14-17)38(34,35)13-12-24(2,3)4;1-15-13-33(11-10-28-15)19-5-3-4-17(12-19)14-34-16(2)29-22(31-34)23-30-21(32-36-23)18-6-8-20(9-7-18)35-24(25,26)27;1-14(32)10-11-37(33,34)19-5-3-4-16(12-19)13-31-15(2)27-21(29-31)22-28-20(30-36-22)17-6-8-18(9-7-17)35-23(24,25)26;1-14-27-20(29-32(14)13-15-8-9-26-18(12-15)33-11-10-31(2)3)21-28-19(30-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-4-9-18(32)30(12-15)10-3-11-33-2)21-27-19(29-35-21)16-5-7-17(8-6-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-8-10-30(18(32)12-15)9-3-11-33-2)21-27-19(29-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-30(14)13-15-8-9-25-18(12-15)32-11-3-10-31)21-27-19(29-34-21)16-4-6-17(7-5-16)33-22(2,23)24/h3-9,14,16H,10-13,15H2,1-2H3;5-11,14H,12-13,15H2,1-4H3;3-9,12,28H,1,10-11,13-14H2,2H3;3-9,12H,10-11,13H2,1-2H3;4-9,12H,10-11,13H2,1-3H3;4-9,12H,3,10-11,13H2,1-2H3;4-8,10,12H,3,9,11,13H2,1-2H3;4-9,12,31H,3,10-11,13H2,1-2H3
InChIKeyGFCDLIYZTBQJDS-UHFFFAOYSA-N
MW4039.93 g/mol
LogP32.70
Rot. Bonds66

About 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one

3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one (PubChem CID 158237124) has the molecular formula C185H179F23N48O27S3 and a molecular weight of 4039.93 g/mol. Its IUPAC name is 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one
PubChem CID158237124
Molecular FormulaC185H179F23N48O27S3
Molecular Weight4039.93 g/mol
Exact Mass4037.29
IUPAC Name3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one
SMILESC=C1CN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CCN1.CC(=O)CCS(=O)(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.COCCCn1cc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)ccc1=O.COCCCn1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)cc1=O.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(OCCCO)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)CCC(C)(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(OCCN(C)C)c1
InChIInChI=1S/C25H25F3N6OS.C25H26F3N5O4S.C24H22F3N7O2.C23H20F3N5O5S.C22H22F3N7O3.2C22H21F3N6O4.C22H22F2N6O4/c1-17-29-23(24-30-22(16-36-24)19-6-8-21(9-7-19)35-25(26,27)28)31-34(17)15-18-4-3-5-20(14-18)33-12-10-32(2)11-13-33;1-16-29-22(23-30-21(32-37-23)18-8-10-19(11-9-18)36-25(26,27)28)31-33(16)15-17-6-5-7-20(14-17)38(34,35)13-12-24(2,3)4;1-15-13-33(11-10-28-15)19-5-3-4-17(12-19)14-34-16(2)29-22(31-34)23-30-21(32-36-23)18-6-8-20(9-7-18)35-24(25,26)27;1-14(32)10-11-37(33,34)19-5-3-4-16(12-19)13-31-15(2)27-21(29-31)22-28-20(30-36-22)17-6-8-18(9-7-17)35-23(24,25)26;1-14-27-20(29-32(14)13-15-8-9-26-18(12-15)33-11-10-31(2)3)21-28-19(30-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-4-9-18(32)30(12-15)10-3-11-33-2)21-27-19(29-35-21)16-5-7-17(8-6-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-8-10-30(18(32)12-15)9-3-11-33-2)21-27-19(29-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-30(14)13-15-8-9-25-18(12-15)32-11-3-10-31)21-27-19(29-34-21)16-4-6-17(7-5-16)33-22(2,23)24/h3-9,14,16H,10-13,15H2,1-2H3;5-11,14H,12-13,15H2,1-4H3;3-9,12,28H,1,10-11,13-14H2,2H3;3-9,12H,10-11,13H2,1-2H3;4-9,12H,10-11,13H2,1-3H3;4-9,12H,3,10-11,13H2,1-2H3;4-8,10,12H,3,9,11,13H2,1-2H3;4-9,12,31H,3,10-11,13H2,1-2H3
InChIKeyGFCDLIYZTBQJDS-UHFFFAOYSA-N
XLogP32.70
TPSA842.12 Ų
H-Bond Donors2
H-Bond Acceptors76
Rotatable Bonds66
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004039.93
LogP ≤ 532.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1076

Analyze 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one?
The IUPAC name of 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one (CID 158237124) is 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one?
The canonical SMILES for 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one is C=C1CN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CCN1.CC(=O)CCS(=O)(=O)c1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.COCCCn1cc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)ccc1=O.COCCCn1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)cc1=O.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(OCCCO)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)CCC(C)(C)C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(OCCN(C)C)c1.
What is the InChIKey of 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one?
The InChIKey is GFCDLIYZTBQJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS.C25H26F3N5O4S.C24H22F3N7O2.C23H20F3N5O5S.C22H22F3N7O3.2C22H21F3N6O4.C22H22F2N6O4/c1-17-29-23(24-30-22(16-36-24)19-6-8-21(9-7-19)35-25(26,27)28)31-34(17)15-18-4-3-5-20(14-18)33-12-10-32(2)11-13-33;1-16-29-22(23-30-21(32-37-23)18-8-10-19(11-9-18)36-25(26,27)28)31-33(16)15-17-6-5-7-20(14-17)38(34,35)13-12-24(2,3)4;1-15-13-33(11-10-28-15)19-5-3-4-17(12-19)14-34-16(2)29-22(31-34)23-30-21(32-36-23)18-6-8-20(9-7-18)35-24(25,26)27;1-14(32)10-11-37(33,34)19-5-3-4-16(12-19)13-31-15(2)27-21(29-31)22-28-20(30-36-22)17-6-8-18(9-7-17)35-23(24,25)26;1-14-27-20(29-32(14)13-15-8-9-26-18(12-15)33-11-10-31(2)3)21-28-19(30-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-4-9-18(32)30(12-15)10-3-11-33-2)21-27-19(29-35-21)16-5-7-17(8-6-16)34-22(23,24)25;1-14-26-20(28-31(14)13-15-8-10-30(18(32)12-15)9-3-11-33-2)21-27-19(29-35-21)16-4-6-17(7-5-16)34-22(23,24)25;1-14-26-20(28-30(14)13-15-8-9-25-18(12-15)32-11-3-10-31)21-27-19(29-34-21)16-4-6-17(7-5-16)33-22(2,23)24/h3-9,14,16H,10-13,15H2,1-2H3;5-11,14H,12-13,15H2,1-4H3;3-9,12,28H,1,10-11,13-14H2,2H3;3-9,12H,10-11,13H2,1-2H3;4-9,12H,10-11,13H2,1-3H3;4-9,12H,3,10-11,13H2,1-2H3;4-8,10,12H,3,9,11,13H2,1-2H3;4-9,12,31H,3,10-11,13H2,1-2H3.
What are the key properties of 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one?
3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one has a molecular weight of 4039.93 g/mol, XLogP of 32.70, 66 rotatable bonds, 2 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]propan-1-ol;5-[1-[[3-(3,3-dimethylbutylsulfonyl)phenyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;N,N-dimethyl-2-[[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]oxy]ethanamine;1-(3-methoxypropyl)-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;1-(3-methoxypropyl)-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]pyridin-2-one;5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 158237124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).