5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 101045
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: n12c(nc(n2)SC)nc(cc1O)C
• Canonical SMILES: CSc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C7H8N4OS/c1-4-3-5(12)11-6(8-4)9-7(10-11)13-2/h3,12H,1-2H3
• InChIKey: ATSUZWSBVKDCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-methyl-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Database IDs

• CAS Number: 40775-78-8
• MDL Number: MFCD00186154
• PubChem SID: 162088201
• PubChem CID: 101400

CALCULATED PROPERTIES

• Acid pKa: 8.240386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4358754
• LogD (pH = 7.4): 1.3790859
• Log P: 1.4366516
• Molar Refractivity: 62.1355 cm^3
• Polarizability: 18.867538 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%