6-bromo-3-(methylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 64440
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: n12c(nnc1ccc(c2)Br)SC
• Canonical SMILES: CSc1nnc2n1cc(Br)cc2
• InChI: InChI=1S/C7H6BrN3S/c1-12-7-10-9-6-3-2-5(8)4-11(6)7/h2-4H,1H3
• InChIKey: XHKNWSSERCJVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(methylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-bromo-3-(methylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Bromo-3-(methylthio)-[1,2,4]triazolo[4,3-a]pyridine; 6-Bromo-3-(methylthio)[1,2,4]triazolo[4,3-a]pyridine 98%

Database IDs

• CAS Number: 941294-56-0
• MDL Number: MFCD09475863
• PubChem SID: 162030179
• PubChem CID: 26369859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8802767
• LogD (pH = 7.4): 1.880317
• Log P: 1.8803176
• Molar Refractivity: 56.0076 cm^3
• Polarizability: 20.198296 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%