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

• ChemBase ID: 250790
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: [nH]1c(=O)c(n[nH]c1=S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C10H9N3OS/c1-6-2-4-7(5-3-6)8-9(14)11-10(15)13-12-8/h2-5H,1H3,(H2,11,13,14,15)
• InChIKey: ZHWHQITXIZRAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27623-05-8
• MDL Number: MFCD07687288
• PubChem SID: 164306700
• PubChem CID: 7063879

CALCULATED PROPERTIES

• Acid pKa: 7.2251763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1876497
• LogD (pH = 7.4): 1.825167
• Log P: 2.195399
• Molar Refractivity: 61.8097 cm^3
• Polarizability: 23.383774 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): -0.017

Product Information

• Purity: 95%