6-phenyl-3-sulfanyl-2,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 92790
• Molecular Formular: C9H7N3OS
• Molecular Mass: 205.23638
• Monoisotopic Mass: 205.03098286
• SMILES: n1c(c2ccccc2)c(=O)nc([nH]1)S
• Canonical SMILES: Sc1[nH]nc(c(=O)n1)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-2,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-phenyl-3-sulfanyl-2H-1,2,4-triazin-5-one
• Synonyms: 3-Thio-6-phenyl-2H-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00665863
• PubChem SID: 162079488
• PubChem CID: 732514

CALCULATED PROPERTIES

• Acid pKa: 6.17584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7188523
• LogD (pH = 7.4): 0.8573379
• Log P: 1.7951232
• Molar Refractivity: 65.8412 cm^3
• Polarizability: 20.867033 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant