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

• ChemBase ID: 814184
• Molecular Formular: C3H4BrN3
• Molecular Mass: 161.98796
• Monoisotopic Mass: 160.95885914
• SMILES: n1(nncc1Br)C
• Canonical SMILES: Cn1nncc1Br
• InChI: InChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3
• InChIKey: ZTGUHAUTOFRQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-1,2,3-triazole
• IUPAC Traditional name: 5-bromo-1-methyl-1,2,3-triazole
• Synonyms: 5-bromo-1-methyl-1H-1,2,3-triazole

Database IDs

• CAS Number: 16681-82-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48933718
• LogD (pH = 7.4): 0.48933813
• Log P: 0.48933816
• Molar Refractivity: 40.7232 cm^3
• Polarizability: 11.171692 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%