4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63839
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: n1c(nc(c2n1ccc2)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c2n(n1)ccc2
• InChI: InChI=1S/C7H6ClN3S/c1-12-7-9-6(8)5-3-2-4-11(5)10-7/h2-4H,1H3
• InChIKey: LLXWRYLNACYLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 4-Chloro-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazine

Database IDs

• CAS Number: 54346-19-9
• MDL Number: MFCD08275129
• PubChem SID: 162029578
• PubChem CID: 37818384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9285502
• LogD (pH = 7.4): 2.9285698
• Log P: 2.92857
• Molar Refractivity: 63.3701 cm^3
• Polarizability: 19.953869 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%