1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one

C76H81ClF10N14O2 — CID 158239278

About 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one

1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 158239278) has the molecular formula C76H81ClF10N14O2 and a molecular weight of 1448.01 g/mol. Its IUPAC name is 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one
• PubChem CID: 158239278
• Molecular Formula: C76H81ClF10N14O2
• Molecular Weight: 1448.01 g/mol
• Exact Mass: 1446.62
• IUPAC Name: 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one
• SMILES: C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](c1ccc(-c2ccnn2C)cc1)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](n1ncn(-c2ccc(OCC(F)(F)C(C)(F)F)cc2)c1=O)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C
• InChI: InChI=1S/C28H30F6N6O2.C26H29F2N5.C22H22ClF2N3/c1-18(27(25(2,3)4,13-38-16-35-15-36-38)22-11-6-19(29)12-23(22)30)40-24(41)39(17-37-40)20-7-9-21(10-8-20)42-14-28(33,34)26(5,31)32;1-18(19-6-8-20(9-7-19)24-12-13-30-32(24)5)26(25(2,3)4,15-33-17-29-16-31-33)22-11-10-21(27)14-23(22)28;1-15(17-7-5-6-8-19(17)23)22(21(2,3)4,12-28-14-26-13-27-28)18-10-9-16(24)11-20(18)25/h6-12,15-18H,13-14H2,1-5H3;6-14,16-18H,15H2,1-5H3;5-11,13-14H,1,12H2,2-4H3/t18-,27-;18-,26+;22-/m101/s1
• InChIKey: GFIRXHBDSINQQI-QSTIRIDISA-N
• XLogP: 17.47
• TPSA: 159.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.01
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one (CID 158239278) is 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one is C=C(c1ccccc1Cl)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](c1ccc(-c2ccnn2C)cc1)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.C[C@@H](n1ncn(-c2ccc(OCC(F)(F)C(C)(F)F)cc2)c1=O)[C@](Cn1cncn1)(c1ccc(F)cc1F)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

The InChIKey is GFIRXHBDSINQQI-QSTIRIDISA-N. The full InChI is InChI=1S/C28H30F6N6O2.C26H29F2N5.C22H22ClF2N3/c1-18(27(25(2,3)4,13-38-16-35-15-36-38)22-11-6-19(29)12-23(22)30)40-24(41)39(17-37-40)20-7-9-21(10-8-20)42-14-28(33,34)26(5,31)32;1-18(19-6-8-20(9-7-19)24-12-13-30-32(24)5)26(25(2,3)4,15-33-17-29-16-31-33)22-11-10-21(27)14-23(22)28;1-15(17-7-5-6-8-19(17)23)22(21(2,3)4,12-28-14-26-13-27-28)18-10-9-16(24)11-20(18)25/h6-12,15-18H,13-14H2,1-5H3;6-14,16-18H,15H2,1-5H3;5-11,13-14H,1,12H2,2-4H3/t18-,27-;18-,26+;22-/m101/s1.

What are the key properties of 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one?

1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 1448.01 g/mol, XLogP of 17.47, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-tert-butyl-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)but-3-enyl]-1,2,4-triazole;1-[(2R)-2-(2,4-difluorophenyl)-3,3-dimethyl-2-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]butyl]-1,2,4-triazole;2-[(2R,3S)-3-(2,4-difluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 158239278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).