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

• ChemBase ID: 40062
• Molecular Formular: C2HBr2N3
• Molecular Mass: 226.85744
• Monoisotopic Mass: 224.85372105
• SMILES: n1c(n[nH]c1Br)Br
• Canonical SMILES: Brc1[nH]nc(n1)Br
• InChI: InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
• InChIKey: FRAKFBWDPXYIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dibromo-1H-1,2,4-triazole
• Synonyms: 3,5-Dibromo-1H-1,2,4-triazole; 3,5-Dibromo-1H-1,2,4-triazole 97%

Database IDs

• CAS Number: 7411-23-6
• MDL Number: MFCD00487260
• PubChem SID: 162044825
• PubChem CID: 81904

CALCULATED PROPERTIES

• Acid pKa: 6.2342973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6420444
• LogD (pH = 7.4): 0.6521123
• Log P: 1.7135804
• Molar Refractivity: 34.6418 cm^3
• Polarizability: 12.877365 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200.5-201°C; 206 - 208°C; 220 °C; 220°C
• Hydrophobicity(logP): 1.563

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%