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

• ChemBase ID: 67133
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: [nH]1nc(nc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(n1)Br
• InChI: InChI=1S/C3H2BrN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
• InChIKey: PDLIDTOGYMYMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Bromo-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 674287-63-9
• MDL Number: MFCD11040182
• PubChem SID: 162032869
• PubChem CID: 12007255

CALCULATED PROPERTIES

• Acid pKa: 2.7545228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6186016
• LogD (pH = 7.4): -2.525914
• Log P: 1.0606819
• Molar Refractivity: 33.4614 cm^3
• Polarizability: 12.124241 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+%