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

• ChemBase ID: 57838
• Molecular Formular: C4H4BrN3O2
• Molecular Mass: 205.99746
• Monoisotopic Mass: 204.94868838
• SMILES: n1c(n[nH]c1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1nc(n[nH]1)Br
• InChI: InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
• InChIKey: GRIBRWPXKUMRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate; methyl 5-bromo-4H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2H-1,2,4-triazole-3-carboxylate; methyl 5-bromo-4H-1,2,4-triazole-3-carboxylate
• Synonyms: Methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate; Methyl 5-bromo-4H-[1,2,4]triazole-3-carboxylate

Database IDs

• CAS Number: 704911-47-7
• MDL Number: MFCD14155904; MFCD13188574
• PubChem SID: 162062601
• PubChem CID: 12152084

CALCULATED PROPERTIES

• Acid pKa: 3.7922578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016876156
• LogD (pH = 7.4): -0.7491978
• Log P: 0.8305352
• Molar Refractivity: 38.5195 cm^3
• Polarizability: 14.088819 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%