6-phenyl-3-sulfanyl-1,2,4-triazin-5-ol

• ChemBase ID: 118744
• Molecular Formular: C9H7N3OS
• Molecular Mass: 205.23638
• Monoisotopic Mass: 205.03098286
• SMILES: n1c(c(nnc1S)c1ccccc1)O
• Canonical SMILES: Sc1nnc(c(n1)O)c1ccccc1
• InChI: InChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)
• InChIKey: WAQGGKJKDGJEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-3-sulfanyl-1,2,4-triazin-5-ol
• IUPAC Traditional name: 6-phenyl-3-sulfanyl-1,2,4-triazin-5-ol
• Synonyms: 3-Mercapto-6-phenyl-[1,2,4]triazin-5-ol

Database IDs

• MDL Number: MFCD08445482
• PubChem SID: 162102780
• PubChem CID: 732514

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1597564
• Log P: 2.1659267
• Molar Refractivity: 57.6 cm^3
• Polarizability: 22.299065 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.22767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1658478

PROPERTIES

Physical Property

• Partition Coefficient: 0.573

Product Information

• Purity: 95+%