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

• ChemBase ID: 316036
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(c2cc(NC(=O)C)ccc2OC)cnnc1
• Canonical SMILES: COc1ccc(cc1n1cnnc1)NC(=O)C
• InChI: InChI=1S/C11H12N4O2/c1-8(16)14-9-3-4-11(17-2)10(5-9)15-6-12-13-7-15/h3-7H,1-2H3,(H,14,16)
• InChIKey: IXZSHPLGHOVOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14413229
• LogD (pH = 7.4): -0.14400391
• Log P: -0.14400226
• Molar Refractivity: 75.5488 cm^3
• Polarizability: 23.948103 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -2.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3