1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

C158H166ClF23N34O5S2 — CID 158853104

IUPAC1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
SMILESC=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.C=Nc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C27H26F6N6O.C26H26F6N6O2.C25H25F2N5S.C25H27F2N5.C21H20ClF2N3.C18H24F3N3O2S.C16H18F2N6/c1-18(2)26(12-38-16-34-15-36-38,22-9-6-20(28)11-23(22)29)13-39-17-35-24(37-39)10-5-19-3-7-21(8-4-19)40-14-27(32,33)25(30)31;1-16(2)25(11-36-14-33-13-34-36,21-9-4-18(27)10-22(21)28)17(3)38-24(39)37(15-35-38)19-5-7-20(8-6-19)40-12-26(31,32)23(29)30;1-16(2)25(13-32-15-29-14-30-32,21-10-7-19(26)11-22(21)27)17(3)24-31-23(12-33-24)18-5-8-20(28-4)9-6-18;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-13(2)17(10-24-12-22-11-23-24,16(3,4)27(5,25)26)14-6-8-15(9-7-14)18(19,20)21;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h3-11,15-18,25H,12-14H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;5-12,14-17H,4,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3/b10-5+;;;;;;/t26-;17-,25-;17-,25+;18-,25+;21-;17-;/m010010./s1
InChIKeyIZRZVTBCWYBBDT-YOWIKSTCSA-N
MW3157.84 g/mol
LogP34.37
Rot. Bonds56

About 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (PubChem CID 158853104) has the molecular formula C158H166ClF23N34O5S2 and a molecular weight of 3157.84 g/mol. Its IUPAC name is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
PubChem CID158853104
Molecular FormulaC158H166ClF23N34O5S2
Molecular Weight3157.84 g/mol
Exact Mass3155.25
IUPAC Name1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
SMILESC=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.C=Nc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F
InChIInChI=1S/C27H26F6N6O.C26H26F6N6O2.C25H25F2N5S.C25H27F2N5.C21H20ClF2N3.C18H24F3N3O2S.C16H18F2N6/c1-18(2)26(12-38-16-34-15-36-38,22-9-6-20(28)11-23(22)29)13-39-17-35-24(37-39)10-5-19-3-7-21(8-4-19)40-14-27(32,33)25(30)31;1-16(2)25(11-36-14-33-13-34-36,21-9-4-18(27)10-22(21)28)17(3)38-24(39)37(15-35-38)19-5-7-20(8-6-19)40-12-26(31,32)23(29)30;1-16(2)25(13-32-15-29-14-30-32,21-10-7-19(26)11-22(21)27)17(3)24-31-23(12-33-24)18-5-8-20(28-4)9-6-18;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-13(2)17(10-24-12-22-11-23-24,16(3,4)27(5,25)26)14-6-8-15(9-7-14)18(19,20)21;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h3-11,15-18,25H,12-14H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;5-12,14-17H,4,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3/b10-5+;;;;;;/t26-;17-,25-;17-,25+;18-,25+;21-;17-;/m010010./s1
InChIKeyIZRZVTBCWYBBDT-YOWIKSTCSA-N
XLogP34.37
TPSA411.88 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds56
Heavy Atoms223
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003157.84
LogP ≤ 534.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The IUPAC name of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (CID 158853104) is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.C=Nc1ccc(-c2csc([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)n2)cc1.CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cn1cncn1)(c1ccc(C(F)(F)F)cc1)C(C)(C)S(C)(=O)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1ccc(-c2ccnn2C)cc1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.CC(C)[C@](Cn1cncn1)(Cn1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The InChIKey is IZRZVTBCWYBBDT-YOWIKSTCSA-N. The full InChI is InChI=1S/C27H26F6N6O.C26H26F6N6O2.C25H25F2N5S.C25H27F2N5.C21H20ClF2N3.C18H24F3N3O2S.C16H18F2N6/c1-18(2)26(12-38-16-34-15-36-38,22-9-6-20(28)11-23(22)29)13-39-17-35-24(37-39)10-5-19-3-7-21(8-4-19)40-14-27(32,33)25(30)31;1-16(2)25(11-36-14-33-13-34-36,21-9-4-18(27)10-22(21)28)17(3)38-24(39)37(15-35-38)19-5-7-20(8-6-19)40-12-26(31,32)23(29)30;1-16(2)25(13-32-15-29-14-30-32,21-10-7-19(26)11-22(21)27)17(3)24-31-23(12-33-24)18-5-8-20(28-4)9-6-18;1-17(2)25(14-32-16-28-15-30-32,22-10-9-21(26)13-23(22)27)18(3)19-5-7-20(8-6-19)24-11-12-29-31(24)4;1-14(2)21(11-27-13-25-12-26-27,18-9-8-16(23)10-20(18)24)15(3)17-6-4-5-7-19(17)22;1-13(2)17(10-24-12-22-11-23-24,16(3,4)27(5,25)26)14-6-8-15(9-7-14)18(19,20)21;1-12(2)16(6-23-10-19-8-21-23,7-24-11-20-9-22-24)14-4-3-13(17)5-15(14)18/h3-11,15-18,25H,12-14H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;5-12,14-17H,4,13H2,1-3H3;5-13,15-18H,14H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3/b10-5+;;;;;;/t26-;17-,25-;17-,25+;18-,25+;21-;17-;/m010010./s1.
What are the key properties of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole has a molecular weight of 3157.84 g/mol, XLogP of 34.37, 56 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazole;1-[2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;N-[4-[2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-1,3-thiazol-4-yl]phenyl]methanimine;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 158853104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).