4-(2-bromoethyl)-3-methyl-4H-1,2,4-triazole

• ChemBase ID: 309990
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: n1(c(nnc1)C)CCBr
• Canonical SMILES: BrCCn1cnnc1C
• InChI: InChI=1S/C5H8BrN3/c1-5-8-7-4-9(5)3-2-6/h4H,2-3H2,1H3
• InChIKey: YXUJHRPTYQPKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-3-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2-bromoethyl)-3-methyl-1,2,4-triazole
• Synonyms: 4-(2-bromoethyl)-3-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD23131220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.089890346
• LogD (pH = 7.4): 0.09103542
• Log P: 0.091050036
• Molar Refractivity: 40.8932 cm^3
• Polarizability: 14.527471 Å^3
• Polar Surface Area: 30.71 Å^2