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

• ChemBase ID: 747319
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: n1(c2cc(ccc2OC)OC)c(=O)[nH]nc1CN
• Canonical SMILES: COc1ccc(cc1n1c(CN)n[nH]c1=O)OC
• InChI: InChI=1S/C11H14N4O3/c1-17-7-3-4-9(18-2)8(5-7)15-10(6-12)13-14-11(15)16/h3-5H,6,12H2,1-2H3,(H,14,16)
• InChIKey: LMGNTKRBASMFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.120105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8828752
• LogD (pH = 7.4): -0.27911282
• Log P: -0.06792145
• Molar Refractivity: 64.126 cm^3
• Polarizability: 24.79807 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -1.44
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4