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

• ChemBase ID: 247428
• Molecular Formular: C10H9BrN4S
• Molecular Mass: 297.17426
• Monoisotopic Mass: 295.97312931
• SMILES: n12c(nnc1c1cnccc1)SC(C2)CBr
• Canonical SMILES: BrCC1Cn2c(S1)nnc2c1cccnc1
• InChI: InChI=1S/C10H9BrN4S/c11-4-8-6-15-9(13-14-10(15)16-8)7-2-1-3-12-5-7/h1-3,5,8H,4,6H2
• InChIKey: RAHPLJHDYLAVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303338
• PubChem CID: 3152198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5648934
• LogD (pH = 7.4): 1.5757909
• Log P: 1.575932
• Molar Refractivity: 79.5612 cm^3
• Polarizability: 26.14339 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%