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

• ChemBase ID: 17630
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: c1(C(=O)O)cnn[nH]1
• Canonical SMILES: OC(=O)c1cnn[nH]1
• InChI: InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
• InChIKey: GTODOEDLCNTSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16681-70-2
• MDL Number: MFCD00039676; MFCD00196046
• PubChem SID: 160980937
• PubChem CID: 140120

CALCULATED PROPERTIES

• Acid pKa: 3.0287583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4962726
• LogD (pH = 7.4): -3.5286198
• Log P: -0.0600128
• Molar Refractivity: 24.9866 cm^3
• Polarizability: 8.834346 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Partition Coefficient: -0.368
• Hydrophobicity(logP): -0.149

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%