5-methyl-1-(4H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 253377
• Molecular Formular: C6H6N6O2
• Molecular Mass: 194.15084
• Monoisotopic Mass: 194.05522346
• SMILES: n1(nc(nc1C)C(=O)O)c1[nH]cnn1
• Canonical SMILES: OC(=O)c1nn(c(n1)C)c1nnc[nH]1
• InChI: InChI=1S/C6H6N6O2/c1-3-9-4(5(13)14)11-12(3)6-7-2-8-10-6/h2H,1H3,(H,13,14)(H,7,8,10)
• InChIKey: DNXSSJRFCOMKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(4H-1,2,4-triazol-3-yl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-methyl-4'H-1,3'-bi-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040479
• PubChem SID: 164309287
• PubChem CID: 16227792

CALCULATED PROPERTIES

• Acid pKa: 3.0571954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4427652
• LogD (pH = 7.4): -4.3281612
• Log P: -1.3859298
• Molar Refractivity: 47.5959 cm^3
• Polarizability: 16.170174 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.555

Product Information

• Purity: 95%