(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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole

C84H94F14N18O5S — CID 161286340

About (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (PubChem CID 161286340) has the molecular formula C84H94F14N18O5S and a molecular weight of 1733.84 g/mol. Its IUPAC name is (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
• PubChem CID: 161286340
• Molecular Formula: C84H94F14N18O5S
• Molecular Weight: 1733.84 g/mol
• Exact Mass: 1732.72
• IUPAC Name: (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole
• SMILES: 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(-c2ccnn2C)cc1.CC(F)C(F)(F)COc1ccc(-n2cnn(C[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1
• InChI: InChI=1S/C26H27F5N6O2.C25H27F2N5.C18H24F3N3O2S.C15H16F4N4O/c1-17(2)25(11-35-15-32-14-33-35,22-9-4-19(28)10-23(22)29)12-37-24(38)36(16-34-37)20-5-7-21(8-6-20)39-13-26(30,31)18(3)27;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;1-13(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;1-9(2)14(15(18,19)13(20)24,6-23-8-21-7-22-23)11-4-3-10(16)5-12(11)17/h4-10,14-18H,11-13H2,1-3H3;5-13,15-18H,14H2,1-4H3;6-9,11-13H,10H2,1-5H3;3-5,7-9H,6H2,1-2H3,(H2,20,24)/t18?,25-;18-,25+;17-;14-/m0000/s1
• InChIKey: VFTRPLCCOSETJR-ICDQJREUSA-N
• XLogP: 15.91
• TPSA: 266.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.84
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?

The IUPAC name of (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole (CID 161286340) is (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;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 (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?

The canonical SMILES for (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is 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(-c2ccnn2C)cc1.CC(F)C(F)(F)COc1ccc(-n2cnn(C[C@](Cn3cncn3)(c3ccc(F)cc3F)C(C)C)c2=O)cc1.

What is the InChIKey of (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole?

The InChIKey is VFTRPLCCOSETJR-ICDQJREUSA-N. The full InChI is InChI=1S/C26H27F5N6O2.C25H27F2N5.C18H24F3N3O2S.C15H16F4N4O/c1-17(2)25(11-35-15-32-14-33-35,22-9-4-19(28)10-23(22)29)12-37-24(38)36(16-34-37)20-5-7-21(8-6-20)39-13-26(30,31)18(3)27;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;1-13(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;1-9(2)14(15(18,19)13(20)24,6-23-8-21-7-22-23)11-4-3-10(16)5-12(11)17/h4-10,14-18H,11-13H2,1-3H3;5-13,15-18H,14H2,1-4H3;6-9,11-13H,10H2,1-5H3;3-5,7-9H,6H2,1-2H3,(H2,20,24)/t18?,25-;18-,25+;17-;14-/m0000/s1.

What are the key properties of (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole has a molecular weight of 1733.84 g/mol, XLogP of 15.91, 30 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-4-[4-(2,2,3-trifluorobutoxy)phenyl]-1,2,4-triazol-3-one;1-[(2S)-3-methyl-3-methylsulfonyl-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 161286340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).