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

• ChemBase ID: 313332
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(=O)[nH]nc1CCCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H13N3O4/c16-5-1-2-11-13-14-12(17)15(11)8-3-4-9-10(6-8)19-7-18-9/h3-4,6,16H,1-2,5,7H2,(H,14,17)
• InChIKey: YQKRWRCXKITAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6534064
• LogD (pH = 7.4): 0.65113336
• Log P: 0.65343547
• Molar Refractivity: 64.7634 cm^3
• Polarizability: 25.053806 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.49
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 4