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

• ChemBase ID: 34727
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: n1c([nH]nc1N)C(=O)O
• Canonical SMILES: Nc1nc([nH]n1)C(=O)O
• InChI: InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
• InChIKey: MVRGLMCHDCMPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-1,2,4-triazole-5-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-amino-2H-1,2,4-triazole-3-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Amino-2H-1,2,4-triazole-3-carboxylic acid; 5-Amino-1H-1,2,4-triazole-3-carboxylic acid; 5-Amino-4H-1,2,4-triazole-3-carboxylic acid; 3-Amino-1H-1,2,4-triazole-5-carboxylic acid; 5-amino-4H-1,2,4-triazole-3-carboxylic acid; 3-AMino-1,2,4-triazole-5-carboxylic acid; 5-amino-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 3641-13-2
• MDL Number: MFCD00225624; MFCD00010620
• PubChem SID: 160998034
• PubChem CID: 77200

CALCULATED PROPERTIES

• Acid pKa: 3.834367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1934505
• LogD (pH = 7.4): -3.7651803
• Log P: -0.524102
• Molar Refractivity: 30.2993 cm^3
• Polarizability: 10.006878 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.184

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%