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

• ChemBase ID: 279330
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1nn(cc1Br)C
• Canonical SMILES: Cn1nnc(c1)Br
• InChI: InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3
• InChIKey: RQZZFHDFPSNDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13273-53-5
• MDL Number: MFCD10696344
• PubChem SID: 164335240
• PubChem CID: 21766410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9945045
• LogD (pH = 7.4): 0.9945047
• Log P: 0.9945047
• Molar Refractivity: 41.7834 cm^3
• Polarizability: 11.182194 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%; 95+%; 98%