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

• ChemBase ID: 682112
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: n1(c(=O)[nH]nc1CN)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(CN)n[nH]c1=O
• InChI: InChI=1S/C10H11ClN4O2/c1-17-8-3-2-6(4-7(8)11)15-9(5-12)13-14-10(15)16/h2-4H,5,12H2,1H3,(H,14,16)
• InChIKey: XKHLVQYQNSDFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.127413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1212186
• LogD (pH = 7.4): 0.48271075
• Log P: 0.6942942
• Molar Refractivity: 62.4676 cm^3
• Polarizability: 24.19737 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.93
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 3