2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethan-1-one

• ChemBase ID: 96679
• Molecular Formular: C8H5BrF3N3OS
• Molecular Mass: 328.1090096
• Monoisotopic Mass: 326.92887946
• SMILES: n12c(nc(n1)C(F)(F)F)sc(c2C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3N3OS/c1-3-5(4(16)2-9)17-7-13-6(8(10,11)12)14-15(3)7/h2H2,1H3
• InChIKey: MLXGNBIZCVTAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethanone
• Synonyms: 2-bromo-1-[6-methyl-2-(trifluoromethyl)[1,2,4]triazolo[5,1-b][1,3]thiazol-5-yl]ethan-1-one

Database IDs

• MDL Number: MFCD00728593
• PubChem SID: 162083328
• PubChem CID: 2781900

CALCULATED PROPERTIES

• Acid pKa: 13.885075
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3508
• LogD (pH = 7.4): 3.3507998
• Log P: 3.3508
• Molar Refractivity: 81.0356 cm^3
• Polarizability: 21.328535 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true