2-bromo-1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethan-1-one hydrobromide

• ChemBase ID: 42111
• Molecular Formular: C7H7Br2N3OS
• Molecular Mass: 341.02298
• Monoisotopic Mass: 338.86765686
• SMILES: n1cnc2sc(c(n12)C)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1sc2n(c1C)ncn2.Br
• InChI: InChI=1S/C7H6BrN3OS.BrH/c1-4-6(5(12)2-8)13-7-9-3-10-11(4)7;/h3H,2H2,1H3;1H
• InChIKey: LVULQULHTJTIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-{6-methyl-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl}ethanone hydrobromide
• Synonyms: 2-bromo-1-(6-methyl[1,3]thiazolo[3,2-b] [1,2,4]triazolo-5-yl)-1-ethanone Hydrobromide; 2-Bromo-1-(6-methyl[1,3]thiazolo[3,2-b] [1,2,4] triazolo-5-yl)-1-ethanone hydrobromide

Database IDs

• MDL Number: MFCD03001276
• PubChem SID: 162046874
• PubChem CID: 2764274

CALCULATED PROPERTIES

• Acid pKa: 13.887887
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3162924
• LogD (pH = 7.4): 1.3162998
• Log P: 1.3163
• Molar Refractivity: 75.401 cm^3
• Polarizability: 19.656216 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C; 218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%