3-bromo-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 798695
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1nc(n(c1)C)Br
• Canonical SMILES: Cn1cnnc1Br
• InChI: InChI=1S/C3H4BrN3/c1-7-2-5-6-3(7)4/h2H,1H3
• InChIKey: PYMVKLCRJYMSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-4-methyl-1,2,4-triazole
• Synonyms: 3-bromo-4-methyl-1,2,4-triazole; 3-bromo-4-methyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 16681-73-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1820266
• LogD (pH = 7.4): 0.1820668
• Log P: 0.18206732
• Molar Refractivity: 31.7505 cm^3
• Polarizability: 11.222533 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%