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

• ChemBase ID: 61404
• Molecular Formular: C2HBrClN3
• Molecular Mass: 182.40644
• Monoisotopic Mass: 180.90423673
• SMILES: n1c(n[nH]c1Cl)Br
• Canonical SMILES: Brc1n[nH]c(n1)Cl
• InChI: InChI=1S/C2HBrClN3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
• InChIKey: LYBWHBAOGXXXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502931; MFCD19103661
• PubChem SID: 162027145
• PubChem CID: 56723823

CALCULATED PROPERTIES

• Acid pKa: 5.8308196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5375146
• LogD (pH = 7.4): 0.83333963
• Log P: 1.5635276
• Molar Refractivity: 32.0429 cm^3
• Polarizability: 11.660461 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%