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

• ChemBase ID: 30721
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: n12c(cc(n1)c1ccccc1)c(=O)[nH]nc2S
• Canonical SMILES: Sc1n[nH]c(=O)c2n1nc(c2)c1ccccc1
• InChI: InChI=1S/C11H8N4OS/c16-10-9-6-8(7-4-2-1-3-5-7)14-15(9)11(17)13-12-10/h1-6H,(H,12,16)(H,13,17)
• InChIKey: WBMGUNBWCGKJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011069
• PubChem SID: 160994028
• PubChem CID: 1132925

CALCULATED PROPERTIES

• Acid pKa: 10.877212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8988997
• LogD (pH = 7.4): 1.8987731
• Log P: 1.8989012
• Molar Refractivity: 77.0761 cm^3
• Polarizability: 25.849146 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