6-methyl-5-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

• ChemBase ID: 80293
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: [nH]1c(=S)c(n[nH]c1=O)C
• Canonical SMILES: Cc1n[nH]c(=O)[nH]c1=S
• InChI: InChI=1S/C4H5N3OS/c1-2-3(9)5-4(8)7-6-2/h1H3,(H2,5,7,8,9)
• InChIKey: FGZQRZAHVJVJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00193146
• PubChem SID: 162067413
• PubChem CID: 1383425

CALCULATED PROPERTIES

• Acid pKa: 7.364123
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.019366406
• LogD (pH = 7.4): -0.2887892
• Log P: 0.025197502
• Molar Refractivity: 36.5025 cm^3
• Polarizability: 13.91511 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true