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

• ChemBase ID: 753713
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C16H13N3O3/c20-16-18-17-15(8-11-4-2-1-3-5-11)19(16)12-6-7-13-14(9-12)22-10-21-13/h1-7,9H,8,10H2,(H,18,20)
• InChIKey: ZESMGZKNPUVVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7793195
• LogD (pH = 7.4): 2.776989
• Log P: 2.7793493
• Molar Refractivity: 78.3287 cm^3
• Polarizability: 30.252182 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.85
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 3