6-(3,4-difluorophenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

• ChemBase ID: 250837
• Molecular Formular: C9H5F2N3OS
• Molecular Mass: 241.2173064
• Monoisotopic Mass: 241.01213924
• SMILES: c1(n[nH]c(=S)[nH]c1=O)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C9H5F2N3OS/c10-5-2-1-4(3-6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
• InChIKey: JXUKXRHVTUCMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-difluorophenyl)-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-(3,4-difluorophenyl)-3-sulfanylidene-2,4-dihydro-1,2,4-triazin-5-one
• Synonyms: 6-(3,4-difluorophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

Database IDs

• MDL Number: MFCD07689452
• PubChem SID: 164306747
• PubChem CID: 7063888

CALCULATED PROPERTIES

• Acid pKa: 7.2243495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9596174
• LogD (pH = 7.4): 1.5966985
• Log P: 1.9673816
• Molar Refractivity: 57.2013 cm^3
• Polarizability: 21.097902 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.3

Product Information

• Purity: 95%