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

• ChemBase ID: 72157
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1c(nn(c1)C)Br
• Canonical SMILES: Cn1cnc(n1)Br
• InChI: InChI=1S/C3H4BrN3/c1-7-2-5-3(4)6-7/h2H,1H3
• InChIKey: KWGLUDZPAMFWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56616-91-2
• MDL Number: MFCD11109755
• PubChem SID: 162037304
• PubChem CID: 143392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7731873
• LogD (pH = 7.4): 0.77318937
• Log P: 0.77318937
• Molar Refractivity: 42.233 cm^3
• Polarizability: 11.224457 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 98%