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

• ChemBase ID: 250826
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: [nH]1c(=O)c(n[nH]c1=S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C10H9N3O2S/c1-15-7-4-2-6(3-5-7)8-9(14)11-10(16)13-12-8/h2-5H,1H3,(H2,11,13,14,16)
• InChIKey: VJMUFAGEOUHHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27623-06-9
• MDL Number: MFCD07688000
• PubChem SID: 164306736
• PubChem CID: 7063885

CALCULATED PROPERTIES

• Acid pKa: 7.2252846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5165589
• LogD (pH = 7.4): 1.1541336
• Log P: 1.5243064
• Molar Refractivity: 63.2317 cm^3
• Polarizability: 24.147556 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): -0.597

Product Information

• Purity: 95%