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

• ChemBase ID: 256157
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: n1c([nH][nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)n1
• 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-2,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1,2-dihydro-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-oxo-2,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00526072
• PubChem SID: 164312067
• PubChem CID: 3159586

CALCULATED PROPERTIES

• Acid pKa: 2.2455368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3690166
• LogD (pH = 7.4): -5.321205
• Log P: -1.2922343
• Molar Refractivity: 35.3754 cm^3
• Polarizability: 9.484855 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.679

Product Information

• Purity: 95%