4,5-dibromo-1H-1,2,3-triazole

• ChemBase ID: 58530
• Molecular Formular: C2HBr2N3
• Molecular Mass: 226.85744
• Monoisotopic Mass: 224.85372105
• SMILES: [nH]1nnc(c1Br)Br
• Canonical SMILES: Brc1[nH]nnc1Br
• InChI: InChI=1S/C2HBr2N3/c3-1-2(4)6-7-5-1/h(H,5,6,7)
• InChIKey: GUQUYKTWVBJKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1H-1,2,3-triazole
• IUPAC Traditional name: 4,5-dibromo-1H-1,2,3-triazole
• Synonyms: 4,5-Dibromo-1H-1,2,3-triazole

Database IDs

• CAS Number: 15294-81-2
• MDL Number: MFCD08062401
• PubChem SID: 162063293
• PubChem CID: 312397

CALCULATED PROPERTIES

• Acid pKa: 5.9548383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2130289
• LogD (pH = 7.4): 0.105143644
• Log P: 1.3399367
• Molar Refractivity: 33.9722 cm^3
• Polarizability: 12.800089 Å^3
• Polar Surface Area: 41.57 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%