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

• ChemBase ID: 448155
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(n[nH]c1=O)c1c(OC)cccc1)CCC(=O)O
• Canonical SMILES: COc1ccccc1c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-19-9-5-3-2-4-8(9)11-13-14-12(18)15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: VWLUIVUWELBHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8759792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55355793
• LogD (pH = 7.4): -2.1520512
• Log P: 1.0753169
• Molar Refractivity: 65.98 cm^3
• Polarizability: 25.006592 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -1.92
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 5