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

• ChemBase ID: 24772
• Molecular Formular: C2H2BrN3
• Molecular Mass: 147.96138
• Monoisotopic Mass: 146.94320908
• SMILES: n1c(n[nH]c1)Br
• Canonical SMILES: Brc1n[nH]cn1
• InChI: InChI=1S/C2H2BrN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
• InChIKey: HHIZISRHAQPAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7343-33-1
• MDL Number: MFCD10698553; MFCD01421960
• PubChem SID: 160988079
• PubChem CID: 139000

CALCULATED PROPERTIES

• Acid pKa: 8.08491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04269089
• LogD (pH = 7.4): -0.11413598
• Log P: -0.04160875
• Molar Refractivity: 26.8538 cm^3
• Polarizability: 9.531905 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C; 191 - 193 °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%