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

• ChemBase ID: 383322
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: c1(n(nc(n1)C)c1cc(C(=O)O)ccc1)Cn1cnnc1
• Canonical SMILES: Cc1nn(c(n1)Cn1cnnc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N6O2/c1-9-16-12(6-18-7-14-15-8-18)19(17-9)11-4-2-3-10(5-11)13(20)21/h2-5,7-8H,6H2,1H3,(H,20,21)
• InChIKey: PGHUJBWBBOTZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9436805
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3367337
• LogD (pH = 7.4): -2.9850888
• Log P: 0.094054386
• Molar Refractivity: 77.4817 cm^3
• Polarizability: 27.95474 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -1.76
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4