3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 28508
• Molecular Formular: C6H5N5O2
• Molecular Mass: 179.1362
• Monoisotopic Mass: 179.04432443
• SMILES: c1(c(C(=O)O)c[nH]n1)n1cnnc1
• Canonical SMILES: OC(=O)c1c[nH]nc1n1cnnc1
• InChI: InChI=1S/C6H5N5O2/c12-6(13)4-1-7-10-5(4)11-2-8-9-3-11/h1-3H,(H,7,10)(H,12,13)
• InChIKey: MLNCHKAEQNAJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4H-1,2,4-Triazol-4-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09972018
• PubChem SID: 160991815
• PubChem CID: 28307690

CALCULATED PROPERTIES

• Acid pKa: 3.3660839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7275376
• LogD (pH = 7.4): -5.0636234
• Log P: -1.7929451
• Molar Refractivity: 55.4797 cm^3
• Polarizability: 15.21319 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false