6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 113522
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: [nH]1c(=O)c(nnc1S)C
• Canonical SMILES: Sc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
• InChIKey: NKOPQOSBROLOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-methyl-3-sulfanyl-4H-1,2,4-triazin-5-one
• Synonyms: 3-Mercapto-6-methyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 615-76-9
• MDL Number: MFCD00456929
• PubChem SID: 162098980
• PubChem CID: 1263666

CALCULATED PROPERTIES

• Acid pKa: 6.357164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.018864622
• LogD (pH = 7.4): -0.7556265
• Log P: 0.0710464
• Molar Refractivity: 35.1603 cm^3
• Polarizability: 13.198045 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.8075

Product Information

• Purity: 95+%