1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

C125H140ClF18N25O5S — CID 162142779

About 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (PubChem CID 162142779) has the molecular formula C125H140ClF18N25O5S and a molecular weight of 2482.15 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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
• PubChem CID: 162142779
• Molecular Formula: C125H140ClF18N25O5S
• Molecular Weight: 2482.15 g/mol
• Exact Mass: 2480.06
• IUPAC Name: 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
• SMILES: C.C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)[C@@](Cn1cccn1)(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)c1ccc(-c2cccn2C)cc1.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1
• InChI: InChI=1S/C27H29F5N6O2.C26H28F2N4.C21H20ClF2N3.C18H24F3N3O2S.C17H19F2N5.C15H16F4N4O.CH4/c1-17(2)26(12-36-15-33-14-34-36,23-10-5-20(29)11-24(23)30)19(4)38-25(39)37(16-35-38)21-6-8-22(9-7-21)40-13-27(31,32)18(3)28;1-18(2)26(15-32-17-29-16-30-32,23-12-11-22(27)14-24(23)28)19(3)20-7-9-21(10-8-20)25-6-5-13-31(25)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;1-13(2)17(9-23-7-3-6-21-23,10-24-12-20-11-22-24)15-5-4-14(18)8-16(15)19;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;/h5-11,14-19H,12-13H2,1-4H3;5-14,16-19H,15H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-8,11-13H,9-10H2,1-2H3;3-5,7-9H,6H2,1-2H3,(H2,20,24);1H4/t18?,19-,26-;19-,26+;21-;2*17-;14-;/m101010./s1
• InChIKey: ZKDMBBDTYJWQBY-UIIHEZGKSA-N
• XLogP: 26.28
• TPSA: 333.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 42
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2482.15
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (CID 162142779) is 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is C.C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)C.CC(C)[C@@](Cn1cccn1)(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)c1ccc(-c2cccn2C)cc1.CC(F)C(F)(F)COc1ccc(-n2cnn([C@H](C)[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1.

What is the InChIKey of 1-[(2S)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)-2-propan-2-ylbut-3-enyl]-1,2,4-triazole;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?

The InChIKey is ZKDMBBDTYJWQBY-UIIHEZGKSA-N. The full InChI is InChI=1S/C27H29F5N6O2.C26H28F2N4.C21H20ClF2N3.C18H24F3N3O2S.C17H19F2N5.C15H16F4N4O.CH4/c1-17(2)26(12-36-15-33-14-34-36,23-10-5-20(29)11-24(23)30)19(4)38-25(39)37(16-35-38)21-6-8-22(9-7-21)40-13-27(31,32)18(3)28;1-18(2)26(15-32-17-29-16-30-32,23-12-11-22(27)14-24(23)28)19(3)20-7-9-21(10-8-20)25-6-5-13-31(25)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;1-13(2)17(9-23-7-3-6-21-23,10-24-12-20-11-22-24)15-5-4-14(18)8-16(15)19;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;/h5-11,14-19H,12-13H2,1-4H3;5-14,16-19H,15H2,1-4H3;4-10,12-14H,3,11H2,1-2H3;6-9,11-13H,10H2,1-5H3;3-8,11-13H,9-10H2,1-2H3;3-5,7-9H,6H2,1-2H3,(H2,20,24);1H4/t18?,19-,26-;19-,26+;21-;2*17-;14-;/m101010./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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole has a molecular weight of 2482.15 g/mol, XLogP of 26.28, 42 rotatable bonds, 1 hydrogen bond donors, and 29 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;(3S)-3-(2,4-difluorophenyl)-2,2-difluoro-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentanamide;1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1S)-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]butyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3-methyl-2-(pyrazol-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-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;methane;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 162142779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).