2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide

C27H21ClF3N7O3 — CID 155165794

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide (PubChem CID 155165794) has the molecular formula C27H21ClF3N7O3 and a molecular weight of 583.96 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide
• PubChem CID: 155165794
• Molecular Formula: C27H21ClF3N7O3
• Molecular Weight: 583.96 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide
• SMILES: O=C(Nc1ccccc1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C27H21ClF3N7O3/c28-18-12-10-17(11-13-18)24-35-37(26(41)36(24)14-22(39)27(29,30)31)15-23-32-16-38(34-23)21-9-5-4-8-20(21)25(40)33-19-6-2-1-3-7-19/h1-13,16,22,39H,14-15H2,(H,33,40)
• InChIKey: VRLLGORHIFOYAM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 119.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide?

The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide (CID 155165794) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide.

What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide?

The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide?

The InChIKey is VRLLGORHIFOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O3/c28-18-12-10-17(11-13-18)24-35-37(26(41)36(24)14-22(39)27(29,30)31)15-23-32-16-38(34-23)21-9-5-4-8-20(21)25(40)33-19-6-2-1-3-7-19/h1-13,16,22,39H,14-15H2,(H,33,40).

What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide?

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide has a molecular weight of 583.96 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 155165794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).