5-(bromomethyl)-3-phenyl-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazole

• ChemBase ID: 253797
• Molecular Formular: C11H10BrN3S
• Molecular Mass: 296.1862
• Monoisotopic Mass: 294.97788034
• SMILES: n12c(nnc1SCC2CBr)c1ccccc1
• Canonical SMILES: BrCC1CSc2n1c(nn2)c1ccccc1
• InChI: InChI=1S/C11H10BrN3S/c12-6-9-7-16-11-14-13-10(15(9)11)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: SEKDFIBRGOFXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-phenyl-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazole
• IUPAC Traditional name: 5-(bromomethyl)-3-phenyl-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazole
• Synonyms: 5-(bromomethyl)-3-phenyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole

Database IDs

• MDL Number: MFCD09396725
• PubChem SID: 164309707
• PubChem CID: 22110108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.93373
• LogD (pH = 7.4): 2.9337788
• Log P: 2.9337795
• Molar Refractivity: 81.6907 cm^3
• Polarizability: 26.97489 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%