5-methyl-3-(methylsulfanyl)-1,2,4-triazine

• ChemBase ID: 65307
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: c1nnc(nc1C)SC
• Canonical SMILES: CSc1nncc(n1)C
• InChI: InChI=1S/C5H7N3S/c1-4-3-6-8-5(7-4)9-2/h3H,1-2H3
• InChIKey: XIMYORHJBOQKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28735-24-2
• MDL Number: MFCD18325191
• PubChem SID: 162031046
• PubChem CID: 12503454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5083317
• LogD (pH = 7.4): 0.50833875
• Log P: 0.5083388
• Molar Refractivity: 39.882 cm^3
• Polarizability: 14.356072 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%