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

• ChemBase ID: 717860
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc2c(OCO2)cc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12N4O3/c12-4-3-10-13-14-11(16)15(10)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6,12H2,(H,14,16)
• InChIKey: GNNPIUJXNBXBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6220748
• LogD (pH = 7.4): -1.2545342
• Log P: -0.15963823
• Molar Refractivity: 61.6659 cm^3
• Polarizability: 24.083345 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: 0.15
• LOG S: -2.45
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3