5-bromo-3-nitro-1H-1,2,4-triazole

• ChemBase ID: 37912
• Molecular Formular: C2HBrN4O2
• Molecular Mass: 192.95894
• Monoisotopic Mass: 191.92828729
• SMILES: c1(nc([nH]n1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]c(n1)Br
• InChI: InChI=1S/C2HBrN4O2/c3-1-4-2(6-5-1)7(8)9/h(H,4,5,6)
• InChIKey: XXAMCWVPBITOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitro-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-nitro-2H-1,2,4-triazole
• Synonyms: 5-Bromo-3-nitro-1H-1,2,4-triazole

Database IDs

• CAS Number: 24807-56-5
• MDL Number: MFCD00153930; MFCD04037234
• PubChem SID: 161001219
• PubChem CID: 340231

CALCULATED PROPERTIES

• Acid pKa: 6.157619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2708585
• LogD (pH = 7.4): 1.0909628
• Log P: 1.2737474
• Molar Refractivity: 32.8108 cm^3
• Polarizability: 11.762042 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false