3-methanesulfonyl-5-methyl-1,2,4-triazine

• ChemBase ID: 65308
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: c1nnc(nc1C)S(=O)(=O)C
• Canonical SMILES: Cc1cnnc(n1)S(=O)(=O)C
• InChI: InChI=1S/C5H7N3O2S/c1-4-3-6-8-5(7-4)11(2,9)10/h3H,1-2H3
• InChIKey: OBHDYFWNXDBLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-5-methyl-1,2,4-triazine
• IUPAC Traditional name: 3-methanesulfonyl-5-methyl-1,2,4-triazine
• Synonyms: 5-Methyl-3-(methylsulfonyl)-1,2,4-triazine

Database IDs

• CAS Number: 945915-48-0
• MDL Number: MFCD18325192
• PubChem SID: 162031047
• PubChem CID: 44206456

CALCULATED PROPERTIES

• Acid pKa: 18.963709
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2795697
• LogD (pH = 7.4): -1.2795697
• Log P: -1.2795697
• Molar Refractivity: 41.1267 cm^3
• Polarizability: 15.556446 Å^3
• Polar Surface Area: 72.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false