5-bromo-1,3-dimethyl-1H-1,2,4-triazole

• ChemBase ID: 310005
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1c(n(nc1C)C)Br
• Canonical SMILES: Cc1nn(c(n1)Br)C
• InChI: InChI=1S/C4H6BrN3/c1-3-6-4(5)8(2)7-3/h1-2H3
• InChIKey: FHPZKFCCOUUHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22066399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3377784
• LogD (pH = 7.4): 1.3377806
• Log P: 1.3377807
• Molar Refractivity: 46.3847 cm^3
• Polarizability: 12.918735 Å^3
• Polar Surface Area: 30.71 Å^2