3-methyl-7-sulfanyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

• ChemBase ID: 113698
• Molecular Formular: C5H4N4OS2
• Molecular Mass: 200.24146
• Monoisotopic Mass: 199.98265277
• SMILES: n12c(sc(n2)S)nnc(c1=O)C
• Canonical SMILES: Sc1nn2c(s1)nnc(c2=O)C
• InChI: InChI=1S/C5H4N4OS2/c1-2-3(10)9-4(7-6-2)12-5(11)8-9/h1H3,(H,8,11)
• InChIKey: YJFLMNUAMMCWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-sulfanyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• IUPAC Traditional name: 3-methyl-7-sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
• Synonyms: 7-Mercapto-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one pyridinium salt

Database IDs

• CAS Number: 94350-96-6
• MDL Number: MFCD09235450
• PubChem SID: 162100191
• PubChem CID: 4729004

CALCULATED PROPERTIES

• Acid pKa: 5.786336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1868886
• LogD (pH = 7.4): 0.32519686
• Log P: 1.3520658
• Molar Refractivity: 48.3535 cm^3
• Polarizability: 18.18281 Å^3
• Polar Surface Area: 57.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.214

Product Information

• Purity: 95+%
• Salt Data: C5H5N