4-bromo-1-methyl-1H-1,2,3-triazol-3-ium-3-olate

• ChemBase ID: 289259
• Molecular Formular: C3H4BrN3O
• Molecular Mass: 177.98736
• Monoisotopic Mass: 176.95377376
• SMILES: Cn1n[n+]([O-])c(Br)c1
• Canonical SMILES: [O-][n+]1nn(cc1Br)C
• InChI: InChI=1S/C3H4BrN3O/c1-6-2-3(4)7(8)5-6/h2H,1H3
• InChIKey: ZYGSCBJPIWBNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-1,2,3-triazol-3-ium-3-olate
• IUPAC Traditional name: 5-bromo-3-methyl-1,2,3-triazol-1-ium-1-olate
• Synonyms: 4-Bromo-1-methyl-1H-1,2,3-triazole 3-oxide

Database IDs

• CAS Number: 116932-78-6
• MDL Number: MFCD21604059
• PubChem SID: 180674790
• PubChem CID: 13973372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7953179
• LogD (pH = 7.4): 0.79531795
• Log P: 0.79531795
• Molar Refractivity: 62.4243 cm^3
• Polarizability: 11.816928 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%