ethyl N-[3-(4H-1,2,4-triazol-4-yl)phenyl]carbamate

• ChemBase ID: 673921
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(c2cc(NC(=O)OCC)ccc2)cnnc1
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-11(16)14-9-4-3-5-10(6-9)15-7-12-13-8-15/h3-8H,2H2,1H3,(H,14,16)
• InChIKey: IQAOPIOSPDBZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9588995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9896324
• LogD (pH = 7.4): 0.9897653
• Log P: 0.9897681
• Molar Refractivity: 75.4578 cm^3
• Polarizability: 23.958118 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.61
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4