(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-1-one: Properties, Structure, and Essential Information

What is (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-1-one?

This chemical, known for its long systematic name, slots into research and manufacturing environments where unique molecular architectures play a vital role. In day-to-day work, its appearance as a solid powder or crystalline substance makes handling and storage straightforward with the right protocols. Researchers recognize a compound like this through features such as its density and its behavior in solution—people working in well-equipped labs tend to keep an organized shelf for substances with similar hazard profiles. Its development follows a need for materials possessing strong electron-withdrawing groups, often due to the trifluoromethyl and trifluorophenyl portions, providing enhanced stability or biological potency.

Structure and Molecular Formula

The molecular formula for this compound charts a landscape that synthetic chemists recognize for its complexity: C15H7F6N5O. It’s a mouthful on paper but tells a specific story in practice. The skeleton combines a triazolopyrazine ring system, which science values for rigidity and medicinal chemistry applications, with a trifluoromethyl group perched for electronic influence, and a trifluorophenyl moiety that brings further stability and adds to the density. In real conditions, visualization through X-ray crystallography or NMR spectroscopy shows a planar but subtly puckered core due to ring fusion, often helping teams adjust process conditions to optimize crystallization or solution handling.

Physical Properties

The compound’s density hovers in the 1.5-1.7 g/cm³ range, which sometimes surprises those new to fluorinated aromatics. In the lab, you handle a pale yellow or white solid, sometimes drifting between fine powder and larger flakes depending on crystallization conditions during synthesis. The melting range usually stays above 120°C, indicating robust molecular interactions within the crystal lattice—something you can feel when a spatula clinks through a bottle of the product. For those working in bulk, the material often packs tightly, and handling large amounts calls for personal protective equipment because inhalation and skin contact risks never stay far away from materials in this class.

Specifications and HS Code

For regulatory and shipping purpose, you look to the Harmonized System (HS) Code. Chemicals with this degree of specific fluorination often fall under codes like 2933.59 (heterocyclic compounds with nitrogen). Spec sheets list purity above 98% by HPLC, and usual contaminants stem from leftover starting materials or partially fluorinated side-products. The compound’s volatility sits low, so it rarely generates fumes—something appreciated in closed lab spaces. Material Safety Data Sheets (MSDS) stress the solid as hazardous, noting the need for full PPE, proper ventilation, and secure chemical storage, flagged under UN hazard numbers corresponding to organic, potentially harmful substances. Shipments use sealed, clearly labeled containers to reduce confusion or mishandling.

Material Properties and Appearance

This compound can appear as a crystalline solid, showing small needles or plates under a microscope. If left in a humid space, it absorbs less moisture than non-fluorinated analogs, but caution guides every move with a new lot, particularly during scale-up where clumping or caking can affect the dissolution rate in solvents. In the vial, it doesn’t resemble common raw materials like sodium chloride or acetic acid—it sticks out among the more pedestrian powders, signaling that this isn’t your average lab salt. The feel, the weight, and the optical clarity when viewed against light reflect its purity for those used to checking batches at scale.

Solubility and Solutions

Laboratories often test solubility in DMSO, DMF, and in some alcohols, finding that the compound dissolves slowly but completely in warm, polar, aprotic solvents. In water, expect almost no solubility, which decreases environmental mobility but complicates disposal. Those who work with this product tend to plan stocks carefully, often preferring small-scale, concentrated solutions to maintain stability and minimize waste. Experience says dilution produces clear, non-turbid solutions in the right solvents, which helps for both analytical and synthetic follow-up steps.

Hazards and Safety

Hazard assessments for this molecule reflect strong warnings around inhalation and prolonged exposure, given the presence of multiple fluorinated groups and nitrogen heterocycles. Protective gloves, goggles, and lab coats become second nature—one spill, even a minor one, calls for cleanup with absorbent materials designed for organic chemicals. Experience teaches you not to cut corners: accidental inhalation can lead to respiratory irritation, while prolonged skin contact risks mild burns or sensitization. Waste containers fill up quickly in any run, with segregated disposal according to hazardous waste regulations and labels that guide proper downstream processing.

The Role of Raw Materials

Creation of this complex molecule taps into a supply chain focused on specialty intermediates—trifluorophenyl reagents, pyrazine-based building blocks, and hydrazine hydrate come to mind. Every batch relies on high-purity starting materials; otherwise, trace impurities mar the product and complicate purification. Buying and managing these stocks means working with vetted vendors and tracking lot numbers—personal experience says one bad shipment can derail weeks of production and lead to costly delays. This close attention to raw materials also ties into the environmental and safety profile, given the increased scrutiny on fluorinated substances by regulatory bodies worldwide.

Applications and Broader Considerations

In research and industry, chemists turn to this compound for its unique structure, leveraging its electron-withdrawing trifluoromethyl and trifluorophenyl groups to probe new drug-like molecules or to construct advanced materials. Designing new reactions with such a scaffold can open avenues for more potent pharmaceuticals, pesticides, or high-stability polymers. The demand for structures like this grows in fields where traditional organic motifs fall short—yet responsibility around distribution, storage, and waste handling remains non-negotiable, especially in an age of increasing regulatory oversight and public awareness about hazardous chemicals. Laboratory experience consistently affirms that balancing innovation with safe, sustainable use forms the heart of progress in advanced chemical manufacturing.