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

C26H25FN4O3 — CID 24718282

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

N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 24718282) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
• PubChem CID: 24718282
• Molecular Formula: C26H25FN4O3
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.19
• IUPAC Name: N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
• SMILES: CCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1
• InChI: InChI=1S/C26H25FN4O3/c1-3-33-15-16-34-26-29-24(23-10-5-4-7-18(23)2)31(30-26)22-9-6-8-21(17-22)28-25(32)19-11-13-20(27)14-12-19/h4-14,17H,3,15-16H2,1-2H3,(H,28,32)
• InChIKey: BSXUWAWSENPUAB-UHFFFAOYSA-N
• XLogP: 5.05
• 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	460.51
LogP ≤ 5	5.05
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 N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide?

The IUPAC name of N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide (CID 24718282) is N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide.

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

The canonical SMILES for N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide is CCOCCOc1nc(-c2ccccc2C)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1.

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

The InChIKey is BSXUWAWSENPUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-3-33-15-16-34-26-29-24(23-10-5-4-7-18(23)2)31(30-26)22-9-6-8-21(17-22)28-25(32)19-11-13-20(27)14-12-19/h4-14,17H,3,15-16H2,1-2H3,(H,28,32).

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

N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 460.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 24718282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).