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

• ChemBase ID: 70963
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1(ncnc1Br)C
• Canonical SMILES: Cn1ncnc1Br
• InChI: InChI=1S/C3H4BrN3/c1-7-3(4)5-2-6-7/h2H,1H3
• InChIKey: ZYLIOXAULQKGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16681-72-4
• MDL Number: MFCD11109756
• PubChem SID: 162036671
• PubChem CID: 140121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7786517
• LogD (pH = 7.4): 0.7786533
• Log P: 0.7786533
• Molar Refractivity: 41.7603 cm^3
• Polarizability: 11.214049 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%