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

• ChemBase ID: 685738
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1c(n[nH]c1CNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H14N4O/c1-9(17)13-8-12-14-11(15-16-12)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,17)(H,14,15,16)
• InChIKey: IHRYNCWUDVMZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1313651
• LogD (pH = 7.4): 1.1204425
• Log P: 1.1315434
• Molar Refractivity: 65.51 cm^3
• Polarizability: 24.34402 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: 0.36
• LOG S: -1.19
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4