2-methyl-7-sulfanyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

• ChemBase ID: 30720
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n12c(c(=O)[nH]nc1S)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)c(=O)[nH]nc2S
• InChI: InChI=1S/C6H6N4OS/c1-3-2-4-5(11)7-8-6(12)10(4)9-3/h2H,1H3,(H,7,11)(H,8,12)
• InChIKey: UYLOFYWUZSKRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-sulfanyl-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• IUPAC Traditional name: 2-methyl-7-sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
• Synonyms: 7-Mercapto-2-methyl-5H-pyrazolo[1,5-d][1,2,4]-triazin-4-one

Database IDs

• MDL Number: MFCD05668144
• PubChem SID: 160994027
• PubChem CID: 1132923

CALCULATED PROPERTIES

• Acid pKa: 10.614612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0028072868
• LogD (pH = 7.4): -0.003038918
• Log P: -0.0028042567
• Molar Refractivity: 56.9034 cm^3
• Polarizability: 16.760323 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false