dimethyl-1,2,4-triazine-3-thiol

• ChemBase ID: 246143
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1c(nnc(c1C)C)S
• Canonical SMILES: Sc1nnc(c(n1)C)C
• InChI: InChI=1S/C5H7N3S/c1-3-4(2)7-8-5(9)6-3/h1-2H3,(H,6,8,9)
• InChIKey: LVLZPNSPPJPGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2,4-triazine-3-thiol
• IUPAC Traditional name: dimethyl-1,2,4-triazine-3-thiol
• Synonyms: 5,6-dimethyl-1,2,4-triazine-3-thiol

Database IDs

• CAS Number: 7274-58-0
• MDL Number: MFCD06655323
• PubChem SID: 164302053
• PubChem CID: 4028895

CALCULATED PROPERTIES

• Acid pKa: 8.989977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10455095
• LogD (pH = 7.4): 0.094094455
• Log P: 0.104699045
• Molar Refractivity: 39.7244 cm^3
• Polarizability: 14.278546 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%