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

• ChemBase ID: 630179
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c(n[nH]c1c1cc(C(=O)O)ccc1)C1COCC1
• Canonical SMILES: OC(=O)c1cccc(c1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C13H13N3O3/c17-13(18)9-3-1-2-8(6-9)11-14-12(16-15-11)10-4-5-19-7-10/h1-3,6,10H,4-5,7H2,(H,17,18)(H,14,15,16)
• InChIKey: LPYKFYJVCULKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9254432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21613738
• LogD (pH = 7.4): -1.6005622
• Log P: 1.8029674
• Molar Refractivity: 79.8974 cm^3
• Polarizability: 26.128332 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -2.32
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3