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

• ChemBase ID: 403030
• Molecular Formular: C14H12N6O2
• Molecular Mass: 296.28408
• Monoisotopic Mass: 296.10217365
• SMILES: n1(c(nc(n1)C1CC1)c1[nH]nnc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1c1cnn[nH]1)C1CC1
• InChI: InChI=1S/C14H12N6O2/c21-14(22)9-3-1-2-4-11(9)20-13(10-7-15-19-17-10)16-12(18-20)8-5-6-8/h1-4,7-8H,5-6H2,(H,21,22)(H,15,17,19)
• InChIKey: MXTYERQVCHGLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3426197
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30800697
• LogD (pH = 7.4): -2.2078526
• Log P: 1.8547834
• Molar Refractivity: 89.8971 cm^3
• Polarizability: 29.809553 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -2.8
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4