5-(methylsulfanyl)-2,3-dihydro-1,2,4-triazin-3-one

• ChemBase ID: 80236
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: n1c(cn[nH]c1=O)SC
• Canonical SMILES: CSc1cn[nH]c(=O)n1
• InChI: InChI=1S/C4H5N3OS/c1-9-3-2-5-7-4(8)6-3/h2H,1H3,(H,6,7,8)
• InChIKey: RFTNJRSVGZIIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-2,3-dihydro-1,2,4-triazin-3-one
• IUPAC Traditional name: 5-(methylsulfanyl)-2H-1,2,4-triazin-3-one
• Synonyms: 5-(methylthio)-2,3-dihydro-1,2,4-triazin-3-one

Database IDs

• MDL Number: MFCD00708084
• PubChem SID: 162067356
• PubChem CID: 2775935

CALCULATED PROPERTIES

• Acid pKa: 7.6435003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43321595
• LogD (pH = 7.4): 0.2672322
• Log P: 0.43596995
• Molar Refractivity: 35.1216 cm^3
• Polarizability: 13.198952 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true