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

• ChemBase ID: 55740
• Molecular Formular: C3H2ClN3O2
• Molecular Mass: 147.51988
• Monoisotopic Mass: 146.983554
• SMILES: c1(nc([nH]n1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(n1)Cl
• InChI: InChI=1S/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
• InChIKey: GDCBIQJUSRDOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Chloro-1H-1,2,4-triazole-3-carboxylic acid N-methylmethanamine; 5-chloro-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 21733-03-9
• MDL Number: MFCD16996072; MFCD11040183
• PubChem SID: 162060503
• PubChem CID: 12007254

CALCULATED PROPERTIES

• Acid pKa: 2.7537153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8401852
• LogD (pH = 7.4): -2.800824
• Log P: 0.82708836
• Molar Refractivity: 30.8625 cm^3
• Polarizability: 10.928959 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%