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

• ChemBase ID: 706037
• Molecular Formular: C16H13N3O4
• Molecular Mass: 311.29212
• Monoisotopic Mass: 311.09060591
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13N3O4/c20-13-7-1-10(2-8-13)9-14-17-18-16(23)19(14)12-5-3-11(4-6-12)15(21)22/h1-8,20H,9H2,(H,18,23)(H,21,22)
• InChIKey: LOQINAGBSZTUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0383472
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0373611
• LogD (pH = 7.4): -0.63231206
• Log P: 2.5101335
• Molar Refractivity: 81.7989 cm^3
• Polarizability: 30.753576 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: 2.44
• LOG S: -2.97
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4