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

• ChemBase ID: 642385
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1(c(=O)[nH]nc1CN)c1cc2c(OCO2)cc1
• Canonical SMILES: NCc1n[nH]c(=O)n1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10N4O3/c11-4-9-12-13-10(15)14(9)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5,11H2,(H,13,15)
• InChIKey: JAPCAFMDDLMHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.127196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9443579
• LogD (pH = 7.4): -0.34043306
• Log P: -0.12886076
• Molar Refractivity: 56.9665 cm^3
• Polarizability: 22.257565 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -2.26
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2