3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one

C143H145F17N38O18S2 — CID 160617829

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one
SMILESC.C.CC(C)COc1ccc(Cc2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nn2C)cn1.CCC(=O)N1CCN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CC1.Cc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCCCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H26F3N7O3.2C24H24F3N7O4S.C24H23F3N6O2.C23H24F2N6O3.C20H16F3N5O2.2CH4/c1-3-22(37)35-13-11-34(12-14-35)20-6-4-5-18(15-20)16-36-17(2)30-24(32-36)25-31-23(33-39-25)19-7-9-21(10-8-19)38-26(27,28)29;1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33;1-16-28-22(23-29-21(31-38-23)18-6-8-20(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-19(14-17)32-10-12-33(13-11-32)39(2,35)36;1-16-28-22(23-29-21(31-35-23)18-8-10-20(11-9-18)34-24(25,26)27)30-33(16)15-17-6-5-7-19(14-17)32-12-3-2-4-13-32;1-14(2)13-32-19-10-5-15(12-26-19)11-18-27-21(29-31(18)4)22-28-20(30-34-22)16-6-8-17(9-7-16)33-23(3,24)25;1-12-4-3-5-14(10-12)11-28-13(2)24-18(26-28)19-25-17(27-30-19)15-6-8-16(9-7-15)29-20(21,22)23;;/h4-10,15H,3,11-14,16H2,1-2H3;2*3-9,14H,10-13,15H2,1-2H3;5-11,14H,2-4,12-13,15H2,1H3;5-10,12,14H,11,13H2,1-4H3;3-10H,11H2,1-2H3;2*1H4
InChIKeyRGHWYBWKWISGFV-UHFFFAOYSA-N
MW3071.08 g/mol
LogP26.44
Rot. Bonds41

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one

3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 160617829) has the molecular formula C143H145F17N38O18S2 and a molecular weight of 3071.08 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one
PubChem CID160617829
Molecular FormulaC143H145F17N38O18S2
Molecular Weight3071.08 g/mol
Exact Mass3069.08
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one
SMILESC.C.CC(C)COc1ccc(Cc2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nn2C)cn1.CCC(=O)N1CCN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CC1.Cc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCCCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C26H26F3N7O3.2C24H24F3N7O4S.C24H23F3N6O2.C23H24F2N6O3.C20H16F3N5O2.2CH4/c1-3-22(37)35-13-11-34(12-14-35)20-6-4-5-18(15-20)16-36-17(2)30-24(32-36)25-31-23(33-39-25)19-7-9-21(10-8-19)38-26(27,28)29;1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33;1-16-28-22(23-29-21(31-38-23)18-6-8-20(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-19(14-17)32-10-12-33(13-11-32)39(2,35)36;1-16-28-22(23-29-21(31-35-23)18-8-10-20(11-9-18)34-24(25,26)27)30-33(16)15-17-6-5-7-19(14-17)32-12-3-2-4-13-32;1-14(2)13-32-19-10-5-15(12-26-19)11-18-27-21(29-31(18)4)22-28-20(30-34-22)16-6-8-17(9-7-16)33-23(3,24)25;1-12-4-3-5-14(10-12)11-28-13(2)24-18(26-28)19-25-17(27-30-19)15-6-8-16(9-7-15)29-20(21,22)23;;/h4-10,15H,3,11-14,16H2,1-2H3;2*3-9,14H,10-13,15H2,1-2H3;5-11,14H,2-4,12-13,15H2,1H3;5-10,12,14H,11,13H2,1-4H3;3-10H,11H2,1-2H3;2*1H4
InChIKeyRGHWYBWKWISGFV-UHFFFAOYSA-N
XLogP26.44
TPSA603.31 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds41
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003071.08
LogP ≤ 526.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

CID 157665958
CID 157665958
CID 157719535
CID 157719535
CID 158237124
CID 158237124
CID 158280504
CID 158280504
CID 158385196
CID 158385196
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 158791143
3-[4-(1,1-Difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperazin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one
CID 159507122
CID 160299745
CID 160299745
3-[4-(1,1-Difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one
CID 160790095
bis(5-[1-[(3-butylsulfonylphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole);5-[1-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[1-[(2-methoxy-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;methyl (2S)-3-methyl-2-[[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylmethyl]butanoate;methyl 3-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfonylpropanoate
CID 161837643
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[6-(3-methoxypropoxy)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;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;2-[2-(dimethylamino)ethyl]-6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2H-pyridin-3-one;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;methane;5-[1-[(2-methoxy-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;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
CID 162206553
CID 162073493
CID 162073493

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one (CID 160617829) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one is C.C.CC(C)COc1ccc(Cc2nc(-c3nc(-c4ccc(OC(C)(F)F)cc4)no3)nn2C)cn1.CCC(=O)N1CCN(c2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)nc3C)c2)CC1.Cc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCCCC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is RGHWYBWKWISGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3.2C24H24F3N7O4S.C24H23F3N6O2.C23H24F2N6O3.C20H16F3N5O2.2CH4/c1-3-22(37)35-13-11-34(12-14-35)20-6-4-5-18(15-20)16-36-17(2)30-24(32-36)25-31-23(33-39-25)19-7-9-21(10-8-19)38-26(27,28)29;1-16-28-22(23-29-21(31-38-23)18-6-8-19(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-20(14-17)39(35,36)33-12-10-32(2)11-13-33;1-16-28-22(23-29-21(31-38-23)18-6-8-20(9-7-18)37-24(25,26)27)30-34(16)15-17-4-3-5-19(14-17)32-10-12-33(13-11-32)39(2,35)36;1-16-28-22(23-29-21(31-35-23)18-8-10-20(11-9-18)34-24(25,26)27)30-33(16)15-17-6-5-7-19(14-17)32-12-3-2-4-13-32;1-14(2)13-32-19-10-5-15(12-26-19)11-18-27-21(29-31(18)4)22-28-20(30-34-22)16-6-8-17(9-7-16)33-23(3,24)25;1-12-4-3-5-14(10-12)11-28-13(2)24-18(26-28)19-25-17(27-30-19)15-6-8-16(9-7-15)29-20(21,22)23;;/h4-10,15H,3,11-14,16H2,1-2H3;2*3-9,14H,10-13,15H2,1-2H3;5-11,14H,2-4,12-13,15H2,1H3;5-10,12,14H,11,13H2,1-4H3;3-10H,11H2,1-2H3;2*1H4.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 3071.08 g/mol, XLogP of 26.44, 41 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-methyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[[3-(4-methylsulfonylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[5-methyl-1-[(3-piperidin-1-ylphenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;1-[4-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160617829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).