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

• ChemBase ID: 310196
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: n1c(nn(c1Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c(n1)Br)C
• InChI: InChI=1S/C5H6BrN3O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3
• InChIKey: QAELOVNAGOMSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1796352
• LogD (pH = 7.4): 1.1796352
• Log P: 1.1796352
• Molar Refractivity: 53.4465 cm^3
• Polarizability: 15.776565 Å^3
• Polar Surface Area: 57.01 Å^2