8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol

• ChemBase ID: 50841
• Molecular Formular: C6H5BrN4OS
• Molecular Mass: 261.0991
• Monoisotopic Mass: 259.9367438
• SMILES: n12c(nc(nc1O)SC)c(cn2)Br
• Canonical SMILES: CSc1nc(O)n2c(n1)c(Br)cn2
• InChI: InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
• InChIKey: JAUIVPDBUPYGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol
• IUPAC Traditional name: 8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol
• Synonyms: 8-Bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]-triazin-4-ol

Database IDs

• CAS Number: 54346-35-9
• MDL Number: MFCD12407821
• PubChem SID: 162055604
• PubChem CID: 353955

CALCULATED PROPERTIES

• Acid pKa: 10.623151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.422888
• LogD (pH = 7.4): 2.4226367
• Log P: 2.4228935
• Molar Refractivity: 64.7296 cm^3
• Polarizability: 20.128788 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%