4-ethyl-3-(2-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 865368
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(n(c(=O)[nH]n1)CC)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C11H13N3O2/c1-3-14-10(12-13-11(14)15)8-6-4-5-7-9(8)16-2/h4-7H,3H2,1-2H3,(H,13,15)
• InChIKey: VVWJYVDUUXEVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(2-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(2-methoxyphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.116564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7171191
• LogD (pH = 7.4): 1.7163582
• Log P: 1.7171288
• Molar Refractivity: 59.9446 cm^3
• Polarizability: 22.560194 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.31
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3