N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

• ChemBase ID: 663962
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O/c1-12(22)18-15-9-5-8-14(11-15)17-19-16(20-21-17)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: CEBBOAXHCZZDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)phenyl]acetamide
• Synonyms: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.881091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3353264
• LogD (pH = 7.4): 3.2172065
• Log P: 3.337142
• Molar Refractivity: 98.2304 cm^3
• Polarizability: 32.75804 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.77
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4