6-methyl-3-sulfanyl-1,2,4-triazin-5-ol

• ChemBase ID: 86500
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: n1c(c(nnc1S)C)O
• Canonical SMILES: Sc1nnc(c(n1)O)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-1,2,4-triazin-5-ol
• IUPAC Traditional name: 6-methyl-3-sulfanyl-1,2,4-triazin-5-ol
• Synonyms: 3-mercapto-6-methyl-1,2,4-triazin-5-ol

Database IDs

• CAS Number: 615-76-9
• MDL Number: MFCD00127801
• PubChem SID: 162073616
• PubChem CID: 1263666

CALCULATED PROPERTIES

• Acid pKa: 8.55706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26384437
• LogD (pH = 7.4): 0.23610935
• Log P: 0.26422107
• Molar Refractivity: 37.4273 cm^3
• Polarizability: 13.185166 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 221°C

Product Information

• Purity: 95%