4-{3-[hydroxy(phenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase ID: 460724
• Molecular Formular: C16H13N3O4
• Molecular Mass: 311.29212
• Monoisotopic Mass: 311.09060591
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(C(=O)O)cc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1n[nH]c(=O)n1c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H13N3O4/c20-13(10-4-2-1-3-5-10)14-17-18-16(23)19(14)12-8-6-11(7-9-12)15(21)22/h1-9,13,20H,(H,18,23)(H,21,22)
• InChIKey: BYNUWELFGZZDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[hydroxy(phenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 4-{3-[hydroxy(phenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• Synonyms: 4-{3-[hydroxy(phenyl)methyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.031328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6188093
• LogD (pH = 7.4): -1.0664494
• Log P: 2.0985403
• Molar Refractivity: 81.1562 cm^3
• Polarizability: 30.764576 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -2.82
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4