Cas no 857284-24-3 (methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate)

Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate is a synthetic organic compound featuring a benzoate ester core functionalized with a 1,2,4-triazole moiety. This structure imparts versatility in chemical reactivity, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. The triazole group enhances its potential as a precursor for biologically active molecules, particularly in the development of antifungal and antimicrobial agents. Its ester functionality allows for further derivatization, enabling tailored modifications for specific applications. The compound's stability under standard conditions ensures reliable handling and storage, while its well-defined reactivity profile supports efficient incorporation into complex molecular frameworks.
methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate structure
857284-24-3 structure
Product Name:methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
CAS No:857284-24-3
MF:C11H11N3O2
MW:217.223942041397
CID:719670
PubChem ID:7537597
Update Time:2025-10-28

methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3-(1H-1,2,4-triazol-1-ylmethyl)-, methyl ester
    • methyl 3-(1,2,4-triazol-1-ylmethyl)benzoate
    • methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate
    • Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate 90%
    • Benzoic acid, 3-(1H-1,2,4-triazol-1-ylmethyl)-, methyl ester
    • 857284-24-3
    • DTXSID90428759
    • SCHEMBL306427
    • Benzoic acid,3-(1H-1,2,4-triazol-1-ylmethyl)-,methyl ester
    • DB-076425
    • Methyl 3-[(1H-1,2,4-triazol-1-yl)methyl]benzoate
    • MS-22383
    • MFCD08060529
    • Inchi: 1S/C11H11N3O2/c1-16-11(15)10-4-2-3-9(5-10)6-14-8-12-7-13-14/h2-5,7-8H,6H2,1H3
    • InChI Key: VVXFDHSFRDDURK-UHFFFAOYSA-N
    • SMILES: C(OC)(=O)C1=CC=CC(CN2C=NC=N2)=C1

Computed Properties

  • Exact Mass: 217.08500
  • Monoisotopic Mass: 217.085126602g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 247
  • 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: 57?2

Experimental Properties

  • Density: 1.23
  • Boiling Point: 405.1°C at 760 mmHg
  • Flash Point: 198.8°C
  • Refractive Index: 1.601
  • PSA: 57.01000
  • LogP: 1.11300

methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate Customs Data

  • HS CODE:2933998090

methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate Pricemore >>

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Additional information on methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate

Methyl 3-(1H-1,2,4-Triazol-1-ylmethyl)benzoate: A Comprehensive Overview

Methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate (CAS No: 857284-24-3) is a versatile organic compound with significant applications in various fields of chemistry and materials science. This compound has garnered attention due to its unique structural properties and potential for use in advanced materials, pharmaceuticals, and electronic devices. The molecule consists of a benzoate group substituted with a triazolylmethyl group, which imparts distinctive electronic and steric characteristics. Recent studies have highlighted its role in the development of novel materials with tailored functionalities.

The synthesis of methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate involves a multi-step process that typically begins with the preparation of the corresponding benzoic acid derivative. This is followed by esterification to yield the methyl ester. The introduction of the triazolylmethyl group is achieved through nucleophilic substitution or coupling reactions, depending on the specific conditions employed. Researchers have explored various catalysts and reaction conditions to optimize the yield and purity of the compound. For instance, recent advancements in catalytic systems have enabled the synthesis of this compound under mild reaction conditions, making it more accessible for large-scale production.

One of the most promising applications of methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate lies in its use as a precursor for advanced materials. The triazole moiety is known for its ability to form strong hydrogen bonds and coordinate with metal ions, making it an ideal building block for supramolecular assemblies. Recent studies have demonstrated its potential in constructing metal-organic frameworks (MOFs) with high surface area and porosity. These MOFs have shown remarkable performance in gas storage and catalysis, opening new avenues for industrial applications.

In addition to its role in materials science, methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate has also been investigated for its pharmacological properties. The benzoate group is known to exhibit anti-inflammatory and analgesic effects, while the triazole moiety can enhance bioavailability and stability. Researchers have explored its potential as a drug delivery agent and as a component in formulations targeting specific therapeutic areas such as oncology and neurodegenerative diseases. Preclinical studies have shown promising results in terms of efficacy and safety profiles.

The environmental impact of methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate has also been a topic of interest among scientists. Given its widespread use in various industries, understanding its degradation pathways and ecological effects is crucial for sustainable practices. Recent research has focused on biodegradation studies under different environmental conditions, revealing that the compound undergoes rapid microbial degradation under aerobic conditions. This finding underscores its potential as an eco-friendly alternative to traditional chemicals.

Looking ahead, the development of novel derivatives of methyl 3-(1H-1,2,4-triazol-1-ylmethyl)benzoate holds great promise for expanding its applications further. By modifying the substituents on the benzoate ring or altering the triazole group, researchers can tailor the compound's properties to suit specific needs. For example, introducing electron-withdrawing groups could enhance its electronic properties for use in optoelectronic devices. Similarly, functionalizing the triazole ring with other moieties could unlock new possibilities in drug design and material synthesis.

In conclusion, methyl 3-(1H-1,2,4-triazol-1-y-methy-l)ben-zoate (CAS No: 857284 -24 -3 ) stands out as a multifaceted compound with vast potential across diverse fields. Its unique structure enables it to serve as a building block for advanced materials while offering promising opportunities in pharmaceuticals and environmental science. As research continues to uncover new aspects of this compound's properties and applications, methyl 3-(1H -triazole-methy-l)-ben-zoate is poised to play an increasingly important role in shaping future innovations.

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