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

• ChemBase ID: 355606
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C16H13N3O3/c20-15(21)12-7-4-8-13(10-12)19-14(17-18-16(19)22)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,18,22)(H,20,21)
• InChIKey: HFWLDYCGSCZZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8937807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2019794
• LogD (pH = 7.4): -0.40545294
• Log P: 2.8136988
• Molar Refractivity: 79.818 cm^3
• Polarizability: 30.115646 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.01
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4