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

• ChemBase ID: 254198
• Molecular Formular: C10H9BrN4S
• Molecular Mass: 297.17426
• Monoisotopic Mass: 295.97312931
• SMILES: n12c(nnc1SCC2CBr)c1ccncc1
• Canonical SMILES: BrCC1CSc2n1c(nn2)c1ccncc1
• InChI: InChI=1S/C10H9BrN4S/c11-5-8-6-16-10-14-13-9(15(8)10)7-1-3-12-4-2-7/h1-4,8H,5-6H2
• InChIKey: KTLBFGKSBHWUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802103
• PubChem SID: 164310108
• PubChem CID: 42942088

CALCULATED PROPERTIES

• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7076372
• LogD (pH = 7.4): 1.7159991
• Log P: 1.716107
• Molar Refractivity: 79.5338 cm^3
• Polarizability: 26.140703 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%