5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

C44H30Cl2F12N14O7 — CID 158987912

About 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 158987912) has the molecular formula C44H30Cl2F12N14O7 and a molecular weight of 1165.70 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 158987912
• Molecular Formula: C44H30Cl2F12N14O7
• Molecular Weight: 1165.70 g/mol
• Exact Mass: 1164.16
• IUPAC Name: 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F.NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)(O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H16ClF6N7O4.C22H14ClF6N7O3/c23-12-7-5-11(6-8-12)17-33-35(19(38)34(17)10-20(39,40)22(27,28)29)9-15-31-18(16(30)37)36(32-15)14-4-2-1-3-13(14)21(24,25)26;23-12-7-5-11(6-8-12)18-33-35(20(39)34(18)9-15(37)22(27,28)29)10-16-31-19(17(30)38)36(32-16)14-4-2-1-3-13(14)21(24,25)26/h1-8,39-40H,9-10H2,(H2,30,37);1-8H,9-10H2,(H2,30,38)
• InChIKey: JPUKXVAZEHVYJH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 284.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 158987912) is 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F.NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)(O)C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is JPUKXVAZEHVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N7O4.C22H14ClF6N7O3/c23-12-7-5-11(6-8-12)17-33-35(19(38)34(17)10-20(39,40)22(27,28)29)9-15-31-18(16(30)37)36(32-15)14-4-2-1-3-13(14)21(24,25)26;23-12-7-5-11(6-8-12)18-33-35(20(39)34(18)9-15(37)22(27,28)29)10-16-31-19(17(30)38)36(32-16)14-4-2-1-3-13(14)21(24,25)26/h1-8,39-40H,9-10H2,(H2,30,37);1-8H,9-10H2,(H2,30,38).

What are the key properties of 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?

5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1165.70 g/mol, XLogP of 5.60, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide;5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-oxopropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158987912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).