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

• ChemBase ID: 55741
• Molecular Formular: C5H9BrN4O2
• Molecular Mass: 237.05456
• Monoisotopic Mass: 235.99088755
• SMILES: c1(nc([nH]n1)Br)C(=O)O.N(C)C
• Canonical SMILES: OC(=O)c1n[nH]c(n1)Br.CNC
• InChI: InChI=1S/C3H2BrN3O2.C2H7N/c4-3-5-1(2(8)9)6-7-3;1-3-2/h(H,8,9)(H,5,6,7);3H,1-2H3
• InChIKey: WRYVMRBCZMYHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442239
• PubChem SID: 162060504
• PubChem CID: 56604498

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