2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)

C201H230F11N57O20S2-2 — CID 159609664

IUPAC2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
SMILESC.C.C.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(CCCC(C)C)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cnc(N5CCOCC5)s4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)n1.Cc1nc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H29N5O.C24H27N7O3S.C23H25F2N9O2.C22H23N7O2.C20H21N7O2S.3C2HF3O2.3CH4/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17(2)7-5-8-20-9-6-10-21(15-20)16-30-19(4)26-24(28-30)25-27-23(29-31-25)22-13-11-18(3)12-14-22;1-16-9-12-30(13-10-16)21-14-18(8-11-25-21)15-31-17(2)26-23(28-31)24-27-22(29-34-24)19-4-6-20(7-5-19)35(3,32)33;1-15-27-20(21-29-19(31-36-21)16-4-6-18(7-5-16)35-23(2,24)25)30-34(15)14-17-8-9-26-22(28-17)33-12-10-32(3)11-13-33;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;1-13-3-5-15(6-4-13)17-23-19(29-25-17)18-22-14(2)27(24-18)12-16-11-21-20(30-16)26-7-9-28-10-8-26;3*3-2(4,5)1(6)7;;;/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;6,9-15,17H,5,7-8,16H2,1-4H3;4-8,11,14,16H,9-10,12-13,15H2,1-3H3;4-9H,10-14H2,1-3H3;3-8,13H,9-12,14H2,1-2H3;3-6,11H,7-10,12H2,1-2H3;3*(H,6,7);3*1H4/p-2
InChIKeyHLBTYXXAHOXDKF-UHFFFAOYSA-L
MW4037.54 g/mol
LogP28.22
Rot. Bonds46

About 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)

2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) (PubChem CID 159609664) has the molecular formula C201H230F11N57O20S2-2 and a molecular weight of 4037.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
PubChem CID159609664
Molecular FormulaC201H230F11N57O20S2-2
Molecular Weight4037.54 g/mol
Exact Mass4034.80
IUPAC Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)
SMILESC.C.C.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(CCCC(C)C)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cnc(N5CCOCC5)s4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)n1.Cc1nc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H29N5O.C24H27N7O3S.C23H25F2N9O2.C22H23N7O2.C20H21N7O2S.3C2HF3O2.3CH4/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17(2)7-5-8-20-9-6-10-21(15-20)16-30-19(4)26-24(28-30)25-27-23(29-31-25)22-13-11-18(3)12-14-22;1-16-9-12-30(13-10-16)21-14-18(8-11-25-21)15-31-17(2)26-23(28-31)24-27-22(29-34-24)19-4-6-20(7-5-19)35(3,32)33;1-15-27-20(21-29-19(31-36-21)16-4-6-18(7-5-16)35-23(2,24)25)30-34(15)14-17-8-9-26-22(28-17)33-12-10-32(3)11-13-33;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;1-13-3-5-15(6-4-13)17-23-19(29-25-17)18-22-14(2)27(24-18)12-16-11-21-20(30-16)26-7-9-28-10-8-26;3*3-2(4,5)1(6)7;;;/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;6,9-15,17H,5,7-8,16H2,1-4H3;4-8,11,14,16H,9-10,12-13,15H2,1-3H3;4-9H,10-14H2,1-3H3;3-8,13H,9-12,14H2,1-2H3;3-6,11H,7-10,12H2,1-2H3;3*(H,6,7);3*1H4/p-2
InChIKeyHLBTYXXAHOXDKF-UHFFFAOYSA-L
XLogP28.22
TPSA870.56 Ų
H-Bond Donors
H-Bond Acceptors76
Rotatable Bonds46
Heavy Atoms291
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004037.54
LogP ≤ 528.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1076

Analyze 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) (CID 159609664) is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) is C.C.C.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(C(=O)N5CCN(C)CC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cccc(CCCC(C)C)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4ccnc(N5CCOCC5)c4)n3)n2)cc1.Cc1ccc(-c2noc(-c3nc(C)n(Cc4cnc(N5CCOCC5)s4)n3)n2)cc1.Cc1nc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)c1.Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C)CC2)n1.Cc1nc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)nn1Cc1cc[nH+]c(N2CCC(C)CC2)c1.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
The InChIKey is HLBTYXXAHOXDKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H33N7O.C26H32N8O.C25H27N7O2.C25H29N5O.C24H27N7O3S.C23H25F2N9O2.C22H23N7O2.C20H21N7O2S.3C2HF3O2.3CH4/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-18-28-24(25-29-23(31-35-25)20-6-8-21(9-7-20)26(2,3)4)30-34(18)17-19-10-11-27-22(16-19)33-14-12-32(5)13-15-33;1-17-7-9-20(10-8-17)22-27-24(34-29-22)23-26-18(2)32(28-23)16-19-5-4-6-21(15-19)25(33)31-13-11-30(3)12-14-31;1-17(2)7-5-8-20-9-6-10-21(15-20)16-30-19(4)26-24(28-30)25-27-23(29-31-25)22-13-11-18(3)12-14-22;1-16-9-12-30(13-10-16)21-14-18(8-11-25-21)15-31-17(2)26-23(28-31)24-27-22(29-34-24)19-4-6-20(7-5-19)35(3,32)33;1-15-27-20(21-29-19(31-36-21)16-4-6-18(7-5-16)35-23(2,24)25)30-34(15)14-17-8-9-26-22(28-17)33-12-10-32(3)11-13-33;1-15-3-5-18(6-4-15)20-25-22(31-27-20)21-24-16(2)29(26-21)14-17-7-8-23-19(13-17)28-9-11-30-12-10-28;1-13-3-5-15(6-4-13)17-23-19(29-25-17)18-22-14(2)27(24-18)12-16-11-21-20(30-16)26-7-9-28-10-8-26;3*3-2(4,5)1(6)7;;;/h6-12,17H,13-16,18H2,1-5H3;6-11,16H,12-15,17H2,1-5H3;4-10,15H,11-14,16H2,1-3H3;6,9-15,17H,5,7-8,16H2,1-4H3;4-8,11,14,16H,9-10,12-13,15H2,1-3H3;4-9H,10-14H2,1-3H3;3-8,13H,9-12,14H2,1-2H3;3-6,11H,7-10,12H2,1-2H3;3*(H,6,7);3*1H4/p-2.
What are the key properties of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate)?
2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) has a molecular weight of 4037.54 g/mol, XLogP of 28.22, 46 rotatable bonds, 0 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;methane;5-[5-methyl-1-[[3-(4-methylpentyl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;[3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[4-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]morpholine;4-[5-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]-1,3-thiazol-2-yl]morpholine;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159609664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).