N-(4-aminophenyl)-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]benzamide

C27H22ClF3N8O3 — CID 155165733

About N-(4-aminophenyl)-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]benzamide

N-(4-aminophenyl)-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]benzamide (PubChem CID 155165733) has the molecular formula C27H22ClF3N8O3 and a molecular weight of 598.97 g/mol. Its IUPAC name is N-(4-aminophenyl)-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]benzamide.

Molecular Properties

• Compound Name: N-(4-aminophenyl)-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]benzamide
• PubChem CID: 155165733
• Molecular Formula: C27H22ClF3N8O3
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-(4-aminophenyl)-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]benzamide
• SMILES: Nc1ccc(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)cc1
• InChI: InChI=1S/C27H22ClF3N8O3/c28-17-7-5-16(6-8-17)24-36-38(26(42)37(24)13-22(40)27(29,30)31)14-23-33-15-39(35-23)21-4-2-1-3-20(21)25(41)34-19-11-9-18(32)10-12-19/h1-12,15,22,40H,13-14,32H2,(H,34,41)
• InChIKey: LJMRMOADJHPPOZ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 145.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-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]benzamide?

The IUPAC name of N-(4-aminophenyl)-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]benzamide (CID 155165733) is N-(4-aminophenyl)-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]benzamide.

What is the SMILES notation for N-(4-aminophenyl)-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]benzamide?

The canonical SMILES for N-(4-aminophenyl)-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]benzamide is Nc1ccc(NC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)cc1.

What is the InChIKey of N-(4-aminophenyl)-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]benzamide?

The InChIKey is LJMRMOADJHPPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N8O3/c28-17-7-5-16(6-8-17)24-36-38(26(42)37(24)13-22(40)27(29,30)31)14-23-33-15-39(35-23)21-4-2-1-3-20(21)25(41)34-19-11-9-18(32)10-12-19/h1-12,15,22,40H,13-14,32H2,(H,34,41).

What are the key properties of N-(4-aminophenyl)-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]benzamide?

N-(4-aminophenyl)-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]benzamide has a molecular weight of 598.97 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminophenyl)-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]benzamide is sourced from PubChem (CID 155165733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).