5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 17087
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H3N3O3/c7-2(8)1-4-3(9)6-5-1/h(H,7,8)(H2,4,5,6,9)
• InChIKey: KNSPHEMRHVERJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid; 5-Oxo-4,5-dihydro-1H-[1,2,4]triazole-3-carboxylic acid

Database IDs

• CAS Number: 4538-16-3
• MDL Number: MFCD00526072
• PubChem SID: 160980394
• PubChem CID: 3159586

CALCULATED PROPERTIES

• Acid pKa: 2.2328193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6782982
• LogD (pH = 7.4): -4.1439686
• Log P: -0.60026425
• Molar Refractivity: 24.9605 cm^3
• Polarizability: 9.484855 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false