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

• ChemBase ID: 349062
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C12H13N3O5/c1-20-9-6-7(2-3-8(9)16)11-13-14-12(19)15(11)5-4-10(17)18/h2-3,6,16H,4-5H2,1H3,(H,14,19)(H,17,18)
• InChIKey: QCNNAOCWASWRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4200912
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.296652
• LogD (pH = 7.4): -2.6303184
• Log P: 0.7717515
• Molar Refractivity: 67.9609 cm^3
• Polarizability: 25.675835 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.75
• LOG S: -1.88
• Polar Surface Area: 117.44 Å^2
• Rotatable Bonds: 5