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

• ChemBase ID: 72165
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: n1c(nn(c1C)C)Br
• Canonical SMILES: Brc1nn(c(n1)C)C
• InChI: InChI=1S/C4H6BrN3/c1-3-6-4(5)7-8(3)2/h1-2H3
• InChIKey: JHGLLGYXVAOCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21364405
• PubChem SID: 162104043
• PubChem CID: 143394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8962441
• LogD (pH = 7.4): 0.89625394
• Log P: 0.8962541
• Molar Refractivity: 46.6737 cm^3
• Polarizability: 12.929505 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT