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

• ChemBase ID: 113735
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: [nH]1c(=O)c(nnc1SC)C
• Canonical SMILES: CSc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C5H7N3OS/c1-3-4(9)6-5(10-2)8-7-3/h1-2H3,(H,6,8,9)
• InChIKey: RJIJIPUHQPCXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-methyl-3-(methylsulfanyl)-4H-1,2,4-triazin-5-one
• Synonyms: 6-Methyl-3-methylsulfanyl-4H-[1,2,4]triazin-5-one

Database IDs

• CAS Number: 1566-32-1
• MDL Number: MFCD00711682
• PubChem SID: 162098561
• PubChem CID: 286861

CALCULATED PROPERTIES

• Acid pKa: 10.300702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4580495
• LogD (pH = 7.4): 0.45757234
• Log P: 0.45805562
• Molar Refractivity: 39.8113 cm^3
• Polarizability: 15.023479 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.91053

Product Information

• Purity: 95+%