Cas no 5579-47-5 (4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione)

4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione structure
5579-47-5 structure
Product Name:4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CAS No:5579-47-5
MF:C10H9N3O2
MW:203.197361707687
MDL:MFCD01150927
CID:350854
PubChem ID:71363944
Update Time:2025-07-18

4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione Chemical and Physical Properties

Names and Identifiers

    • 1,2,4-Triazine-3,5(2H,4H)-dione, 4-(phenylmethyl)-
    • 4-benzyl-2H-1,2,4-triazine-3,5-dione
    • 4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
    • SCHEMBL21407925
    • EN300-344858
    • 5579-47-5
    • DTXSID20787447
    • 4-Benzyl-1,2,4-triazine-3,5(2H,4H)-dione
    • MDL: MFCD01150927
    • Inchi: 1S/C10H9N3O2/c14-9-6-11-12-10(15)13(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,15)
    • InChI Key: NLTAJSSYKBZIPK-UHFFFAOYSA-N
    • SMILES: O=C1NN=CC(N1CC1C=CC=CC=1)=O

Computed Properties

  • Exact Mass: 203.06957
  • Monoisotopic Mass: 203.069476538g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 295
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 61.8?2

Experimental Properties

  • PSA: 61.77

4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione Pricemore >>

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Additional information on 4-benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Comprehensive Overview of 4-Benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione (CAS No. 5579-47-5)

4-Benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione (CAS No. 5579-47-5) is a heterocyclic organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This compound, characterized by its unique triazine-dione core and benzyl substituent, exhibits versatile chemical properties, making it a valuable intermediate in synthetic chemistry. Researchers and industry professionals frequently search for its synthesis methods, applications in drug discovery, and biological activity, reflecting its growing relevance in modern science.

The structural framework of 4-Benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione includes a tetrahydrotriazine ring system, which is known for its stability and reactivity. This feature enables the compound to participate in various chemical reactions, such as nucleophilic substitutions and cycloadditions, which are critical for developing novel therapeutic agents. Recent studies highlight its potential as a scaffold for kinase inhibitors, a hot topic in oncology research due to the rising demand for targeted cancer therapies.

In the context of green chemistry, 5579-47-5 has been explored for its compatibility with sustainable synthesis protocols. With increasing environmental concerns, researchers are investigating catalyst-free reactions and solvent-free conditions to produce this compound efficiently. Such advancements align with the global push toward eco-friendly manufacturing, a trending topic in both academic and industrial circles.

Another area of interest is the compound's role in agrochemical innovation. The triazine-dione moiety is often associated with herbicidal and fungicidal activities, prompting inquiries into its structure-activity relationships. As food security becomes a pressing issue, the development of next-generation crop protection agents using this scaffold could address challenges like pesticide resistance and environmental persistence.

From a commercial perspective, 4-Benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione is listed in catalogs of specialty chemical suppliers, often under search terms like high-purity triazine derivatives or custom organic synthesis. Its CAS No. 5579-47-5 serves as a unique identifier for procurement and regulatory compliance, ensuring traceability in supply chains. Quality control measures, such as HPLC analysis and NMR characterization, are frequently discussed in technical datasheets to meet industry standards.

In summary, 4-Benzyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione (CAS No. 5579-47-5) represents a multifaceted compound with applications spanning pharmaceuticals, agrochemicals, and material science. Its adaptability to green chemistry principles and relevance to drug discovery underscore its importance in contemporary research. As scientific inquiries evolve, this compound is poised to remain a focal point for innovation.

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