3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid

• ChemBase ID: 120804
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: n1c([nH]nc1O)C(=O)O
• Canonical SMILES: Oc1n[nH]c(n1)C(=O)O
• 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: 3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid; 5-hydroxy-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-2H-1,2,4-triazole-3-carboxylic acid; 5-hydroxy-1H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid; 5-HYDROXY-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 4538-16-3
• PubChem SID: 162215157
• PubChem CID: 3159586

CALCULATED PROPERTIES

• Acid pKa: 2.7487187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.403417
• LogD (pH = 7.4): -3.9857192
• Log P: 0.316425
• Molar Refractivity: 27.2908 cm^3
• Polarizability: 9.565013 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%