1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

C172H178ClF27N36O6S3 — CID 161044359

IUPAC1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
SMILESCC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccc(-c2ccnn2C)cc1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1nc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)cs1)(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(F)(F)C(N)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C28H26F6N4OS.C26H26F6N6O2.C25H23F2N5S.C24H25F2N5.C20H20ClF2N3.C18H24F3N3O2S.C16H18F2N6.C15H16F4N4O/c1-18(2)27(14-38-17-35-16-36-38,23-10-6-20(29)11-24(23)30)12-25-37-21(13-40-25)7-3-19-4-8-22(9-5-19)39-15-28(33,34)26(31)32;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(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)24(14-31-16-27-15-29-31,21-9-8-20(25)12-22(21)26)13-18-4-6-19(7-5-18)23-10-11-28-30(23)3;1-14(2)20(11-26-13-24-12-25-26,10-15-5-3-4-6-18(15)21)17-8-7-16(22)9-19(17)23;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;1-9(2)14(15(18,19)13(20)24,6-23-8-21-7-22-23)11-4-3-10(16)5-12(11)17/h3-11,13,16-18,26H,12,14-15H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;4-10,12,14-17H,13H2,1-3H3;4-12,15-17H,13-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3;3-5,7-9H,6H2,1-2H3,(H2,20,24)/b7-3+;;;;;;;/t27-;17-,25-;17-,25+;24-;20-;17-;;14-/m110110.0/s1
InChIKeyUBHKIWSOLVPVMJ-HQKFKKHLSA-N
MW3490.16 g/mol
LogP36.55
Rot. Bonds61

About 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (PubChem CID 161044359) has the molecular formula C172H178ClF27N36O6S3 and a molecular weight of 3490.16 g/mol. Its IUPAC name is 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
PubChem CID161044359
Molecular FormulaC172H178ClF27N36O6S3
Molecular Weight3490.16 g/mol
Exact Mass3487.31
IUPAC Name1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
SMILESCC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccc(-c2ccnn2C)cc1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1nc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)cs1)(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(F)(F)C(N)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C28H26F6N4OS.C26H26F6N6O2.C25H23F2N5S.C24H25F2N5.C20H20ClF2N3.C18H24F3N3O2S.C16H18F2N6.C15H16F4N4O/c1-18(2)27(14-38-17-35-16-36-38,23-10-6-20(29)11-24(23)30)12-25-37-21(13-40-25)7-3-19-4-8-22(9-5-19)39-15-28(33,34)26(31)32;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(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)24(14-31-16-27-15-29-31,21-9-8-20(25)12-22(21)26)13-18-4-6-19(7-5-18)23-10-11-28-30(23)3;1-14(2)20(11-26-13-24-12-25-26,10-15-5-3-4-6-18(15)21)17-8-7-16(22)9-19(17)23;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;1-9(2)14(15(18,19)13(20)24,6-23-8-21-7-22-23)11-4-3-10(16)5-12(11)17/h3-11,13,16-18,26H,12,14-15H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;4-10,12,14-17H,13H2,1-3H3;4-12,15-17H,13-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3;3-5,7-9H,6H2,1-2H3,(H2,20,24)/b7-3+;;;;;;;/t27-;17-,25-;17-,25+;24-;20-;17-;;14-/m110110.0/s1
InChIKeyUBHKIWSOLVPVMJ-HQKFKKHLSA-N
XLogP36.55
TPSA479.29 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds61
Heavy Atoms245
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003490.16
LogP ≤ 536.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The IUPAC name of 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (CID 161044359) is 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;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-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is CC(C)C(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccc(-c2ccnn2C)cc1)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F.CC(C)[C@@](Cc1nc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)cs1)(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(F)(F)C(N)=O.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1.CC(C)[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.
What is the InChIKey of 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
The InChIKey is UBHKIWSOLVPVMJ-HQKFKKHLSA-N. The full InChI is InChI=1S/C28H26F6N4OS.C26H26F6N6O2.C25H23F2N5S.C24H25F2N5.C20H20ClF2N3.C18H24F3N3O2S.C16H18F2N6.C15H16F4N4O/c1-18(2)27(14-38-17-35-16-36-38,23-10-6-20(29)11-24(23)30)12-25-37-21(13-40-25)7-3-19-4-8-22(9-5-19)39-15-28(33,34)26(31)32;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(13-32-15-29-14-30-32,21-9-8-20(26)10-22(21)27)17(3)24-31-23(12-33-24)19-6-4-18(11-28)5-7-19;1-17(2)24(14-31-16-27-15-29-31,21-9-8-20(25)12-22(21)26)13-18-4-6-19(7-5-18)23-10-11-28-30(23)3;1-14(2)20(11-26-13-24-12-25-26,10-15-5-3-4-6-18(15)21)17-8-7-16(22)9-19(17)23;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;1-9(2)14(15(18,19)13(20)24,6-23-8-21-7-22-23)11-4-3-10(16)5-12(11)17/h3-11,13,16-18,26H,12,14-15H2,1-2H3;4-10,13-17,23H,11-12H2,1-3H3;4-10,12,14-17H,13H2,1-3H3;4-12,15-17H,13-14H2,1-3H3;3-9,12-14H,10-11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-5,8-12H,6-7H2,1-2H3;3-5,7-9H,6H2,1-2H3,(H2,20,24)/b7-3+;;;;;;;/t27-;17-,25-;17-,25+;24-;20-;17-;;14-/m110110.0/s1.
What are the key properties of 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?
1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole has a molecular weight of 3490.16 g/mol, XLogP of 36.55, 61 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)-3-methylbutyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]butyl]-1,2,4-triazole;2-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[(E)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,3-thiazole;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;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]benzonitrile;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 161044359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).