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

• ChemBase ID: 50840
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n12c(nc(nc1O)SC)ccn2
• Canonical SMILES: CSc1nc(O)n2c(n1)ccn2
• InChI: InChI=1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
• InChIKey: DOBWRWWGRZTEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14581683
• PubChem SID: 162055603
• PubChem CID: 2807633

CALCULATED PROPERTIES

• Acid pKa: 10.765351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6541263
• LogD (pH = 7.4): 1.6539557
• Log P: 1.6541408
• Molar Refractivity: 57.1068 cm^3
• Polarizability: 17.105959 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%