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

• ChemBase ID: 310021
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1(cnnc1)CCBr
• Canonical SMILES: BrCCn1cnnc1
• InChI: InChI=1S/C4H6BrN3/c5-1-2-8-3-6-7-4-8/h3-4H,1-2H2
• InChIKey: DIMSLOKUSYRKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22575219

CALCULATED PROPERTIES

• Molar Refractivity: 36.4525 cm^3
• Polarizability: 12.813135 Å^3
• Polar Surface Area: 30.71 Å^2
• LogD (pH = 7.4): -0.032018147
• Log P: -0.032014694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.032288715