3-[5-(bromomethyl)-5H,6H-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]pyridine

• ChemBase ID: 254401
• Molecular Formular: C10H9BrN4S
• Molecular Mass: 297.17426
• Monoisotopic Mass: 295.97312931
• SMILES: n12c(nnc1SCC2CBr)c1cnccc1
• Canonical SMILES: BrCC1CSc2n1c(nn2)c1cccnc1
• InChI: InChI=1S/C10H9BrN4S/c11-4-8-6-16-10-14-13-9(15(8)10)7-2-1-3-12-5-7/h1-3,5,8H,4,6H2
• InChIKey: XCMQHIXDBSSJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802166
• PubChem SID: 164310311
• PubChem CID: 42943446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.705104
• LogD (pH = 7.4): 1.7159663
• Log P: 1.716107
• Molar Refractivity: 79.5338 cm^3
• Polarizability: 26.143045 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%