5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one

C24H17ClF6N4O2 — CID 86690925

About 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one (PubChem CID 86690925) has the molecular formula C24H17ClF6N4O2 and a molecular weight of 542.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 86690925
• Molecular Formula: C24H17ClF6N4O2
• Molecular Weight: 542.87 g/mol
• Exact Mass: 542.09
• IUPAC Name: 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2cncc(-c3ccccc3C(F)(F)F)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
• InChI: InChI=1S/C24H17ClF6N4O2/c25-17-7-5-15(6-8-17)21-33-35(22(37)34(21)13-20(36)24(29,30)31)12-14-9-16(11-32-10-14)18-3-1-2-4-19(18)23(26,27)28/h1-11,20,36H,12-13H2
• InChIKey: ZTKRCQAVXZPJHK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.87
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one (CID 86690925) is 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one is O=c1n(Cc2cncc(-c3ccccc3C(F)(F)F)c2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one?

The InChIKey is ZTKRCQAVXZPJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N4O2/c25-17-7-5-15(6-8-17)21-33-35(22(37)34(21)13-20(36)24(29,30)31)12-14-9-16(11-32-10-14)18-3-1-2-4-19(18)23(26,27)28/h1-11,20,36H,12-13H2.

What are the key properties of 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 542.87 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86690925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).