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

• ChemBase ID: 784731
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(=O)[nH]nc1CCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-2-3-10-13-14-12(18)15(10)9-6-4-8(5-7-9)11(16)17/h4-7H,2-3H2,1H3,(H,14,18)(H,16,17)
• InChIKey: CMNNCECSMQOPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0393353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6526805
• LogD (pH = 7.4): -1.0139098
• Log P: 2.1244636
• Molar Refractivity: 64.324 cm^3
• Polarizability: 24.24888 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: 2.6
• LOG S: -3.22
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4