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

• ChemBase ID: 773013
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(=O)[nH]nc1CCCO)c1cc(C(=O)O)ccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H13N3O4/c16-6-2-5-10-13-14-12(19)15(10)9-4-1-3-8(7-9)11(17)18/h1,3-4,7,16H,2,5-6H2,(H,14,19)(H,17,18)
• InChIKey: LBUWIQGETUBFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8938959
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9238227
• LogD (pH = 7.4): -2.5312495
• Log P: 0.6877849
• Molar Refractivity: 66.2527 cm^3
• Polarizability: 24.922571 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -1.64
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 5