2-(3-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)propanoic acid

• ChemBase ID: 314763
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)C(C(=O)O)C
• Canonical SMILES: CC(n1c(Cc2ccccc2)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-8(11(16)17)15-10(13-14-12(15)18)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: OOSDHPRCQMWPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8112862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1463926
• LogD (pH = 7.4): -1.7125052
• Log P: 1.5449051
• Molar Refractivity: 63.3627 cm^3
• Polarizability: 24.292095 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -2.42
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4