4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide

C26H25ClN4O3 — CID 42665149

About 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide

4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42665149) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 42665149
• Molecular Formula: C26H25ClN4O3
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.16
• IUPAC Name: 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1
• InChI: InChI=1S/C26H25ClN4O3/c1-3-33-16-17-34-26-29-24(19-6-4-18(2)5-7-19)31(30-26)23-14-12-22(13-15-23)28-25(32)20-8-10-21(27)11-9-20/h4-15H,3,16-17H2,1-2H3,(H,28,32)
• InChIKey: NHYIUBSWWPLMHW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42665149) is 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1.

What is the InChIKey of 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is NHYIUBSWWPLMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-3-33-16-17-34-26-29-24(19-6-4-18(2)5-7-19)31(30-26)23-14-12-22(13-15-23)28-25(32)20-8-10-21(27)11-9-20/h4-15H,3,16-17H2,1-2H3,(H,28,32).

What are the key properties of 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide?

4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 476.96 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42665149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).