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

• ChemBase ID: 307054
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1cnn(c1)CCBr
• Canonical SMILES: BrCCn1cncn1
• InChI: InChI=1S/C4H6BrN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
• InChIKey: ZVBNLOPLTPPUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-bromoethyl)-1,2,4-triazole
• Synonyms: 1-(2-bromoethyl)-1H-1,2,4-triazole; 1-(2-BROMO-ETHYL)-1H-[1,2,4]TRIAZOLE

Database IDs

• CAS Number: 783262-04-4
• MDL Number: MFCD03727273

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56433
• LogD (pH = 7.4): 0.5645683
• Log P: 0.5645713
• Molar Refractivity: 46.4623 cm^3
• Polarizability: 12.805661 Å^3
• Polar Surface Area: 30.71 Å^2

PROPERTIES

Product Information

• Purity: 98%