ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 67134
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: [nH]1nc(nc1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(n1)Br
• InChI: InChI=1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
• InChIKey: IKUFDPUSUXPOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
• Synonyms: Ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

Database IDs

• CAS Number: 774608-89-8
• MDL Number: MFCD11040185
• PubChem SID: 162032870
• PubChem CID: 52987615

CALCULATED PROPERTIES

• Acid pKa: 5.4593053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1851876
• LogD (pH = 7.4): 0.08639265
• Log P: 1.4938325
• Molar Refractivity: 42.9791 cm^3
• Polarizability: 15.843953 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%