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

• ChemBase ID: 64647
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: c1(=O)[nH]c(nc2n1ncc2)SC
• Canonical SMILES: CSc1nc2ccnn2c(=O)[nH]1
• 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)-3H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• IUPAC Traditional name: 2-(methylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• Synonyms: 2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one

Database IDs

• CAS Number: 54346-18-8
• MDL Number: MFCD00661935
• PubChem SID: 162030386
• PubChem CID: 2807633

CALCULATED PROPERTIES

• Acid pKa: 7.1489277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0294199
• LogD (pH = 7.4): 0.6484877
• Log P: 1.0383261
• Molar Refractivity: 47.1185 cm^3
• Polarizability: 17.004145 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%