157069-48-2

Basic information

• Product Name: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID
• Synonyms: ASINEX-REAG BAS 12820873;CHEMBRDG-BB 4016177;4-[1,2,4]TRIAZOL-4-YL-BENZOIC ACID;4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID;TIMTEC-BB SBB010789;4-(4H-1,2,4-triazol-4-yl)benzoic acid(SALTDATA: FREE)
• CAS NO: 157069-48-2
• Molecular Formula: C₉H₇N₃O₂
• Molecular Weight: 189.17
• Mol File: 157069-48-2.mol

Chemical Properties

• Melting Point: 300 °C
• Boiling Point: 424.1°C at 760 mmHg
• Flash Point: 210.3°C
• Appearance: /
• Density: 1.39g/cm³
• Vapor Pressure: 6E-08mmHg at 25°C
• Refractive Index: 1.673
• CAS DataBase Reference: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(157069-48-2)
• EPA Substance Registry System: 4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID(157069-48-2)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 157069-48-2(Hazardous Substances Data)

Usage

Uses

Used in Organic Synthesis:
4-(4H-1,2,4-Triazol-4-yl)benzoic acid is used as a building block in organic synthesis for the creation of various chemical compounds. Its unique structure allows for the formation of new molecules with potential applications in different fields.
Used in Drug Discovery:
In the pharmaceutical industry, 4-(4H-1,2,4-Triazol-4-yl)benzoic acid is utilized as an intermediate in drug discovery. Its incorporation into drug candidates can lead to the development of new therapeutic agents with novel mechanisms of action.
Used in Pharmaceutical Development:
4-(4H-1,2,4-Triazol-4-yl)benzoic acid is employed in the development of pharmaceuticals due to its potential pharmacological and therapeutic applications. The triazole ring in its structure may confer bioactivity, making it a candidate for the treatment of various diseases and conditions.
Used as a Research Tool in Biochemical and Medicinal Studies:
In the realm of scientific research, 4-(4H-1,2,4-Triazol-4-yl)benzoic acid serves as a valuable tool for studying biochemical processes and medicinal properties. Its presence in experimental models can provide insights into the mechanisms of action and potential therapeutic effects of related compounds.
Used in Drug Development as a Lead Compound:
4-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID's diverse biological activities and potential as a lead compound make it a focal point in drug development. Researchers can use 4-(4H-1,2,4-Triazol-4-yl)benzoic acid as a starting point for the design and optimization of new drugs with improved efficacy and safety profiles.

InChI:InChI=1/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)

Upstream product

• 150-13-0 4-amino-benzoic acid 
• 122-51-0 orthoformic acid triethyl ester 
• 624-84-0 formic acid hydrazide 
• 167626-25-7 4-(4H-1,2,4-triazol-4-yl)benzoic acid ethyl ester 
• 16227-06-8 N,N-dimethylformamide azine dihydrochloride 
• 16114-05-9 N,N'-bis(dimethylaminomethylene)hydrazine 
• 628-36-4 diformylhydrazine 
• 16227-06-8 {N'-[(dimethylamino)methylene]-N,N-dimethylhydrazonoformamide dihydrochloride} 
• 291307-12-5 (E)-N′-((E)-(dimethylamino)methylene)-N,N-dimethylformohydrazonamide 

Downstream Products

• 1004770-87-9 diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-.kappa⁽²⁾O,O']cobalt(II) 
• 1036394-80-5 C₂₅H₂₃FN₄O₄ 
• 1295506-83-0 Mn(4-(4-carboxyphenyl)-1,2,4-triazole(-1H))(H₂O)2 
• 1437782-71-2 [Co(4-(4′-carboxyphenyl)-1,2,4-triazole-H)N3]n 

Relevant articles and documents

Microporous Metal-Organic Framework Stabilized by Balanced Multiple Host-Couteranion Hydrogen-Bonding Interactions for High-Density CO2 Capture at Ambient Conditions

Microporous metal organic frameworks (MOFs) show promising application in several fields, but they often suffer from the weak robustness and stability after the removal of guest molecules. Here, three isostructural cationic metal-organic frameworks {[(Cu4Cl)(cpt)4(H2O)4]·3X·4DMAc·CH3OH·5H2O} (FJU-14, X = NO3, ClO4, BF4; DMAc = N,N′-dimethylacetamide) containing two types of polyhedral nanocages, one octahedron, and another tetrahedron have been synthesized from bifunctional organic ligands 4-(4H-1,2,4-triazol-4-yl) benzoic acid (Hcpt) and various copper salts. The series of MOFs FJU-14 are demonstrated as the first examples of the isostructural MOFs whose robustness, thermal stability, and CO2 capacity can be greatly improved via rational modulation of counteranions in the tetrahedral cages. The activated FJU-14-BF4-a containing BF4- anion can take CO2 of 95.8 cm3 cm-3 at ambient conditions with an adsorption enthalpy only of 18.8 kJ mol-1. The trapped CO2 density of 0.955 g cm-3 is the highest value among the reported MOFs. Dynamic fixed bed breakthrough experiments indicate that the separation of CO2/N2 mixture gases through a column packed with FJU-14-BF4-a solid can be efficiently achieved. The improved robustness and thermal stability for FJU-14-BF4-a can be attributed to the balanced multiple hydrogen-bonding interactions (MHBIs) between the BF4- counteranion and the cationic skeleton, while the high-density and low-enthalpy CO2 capture on FJU-14-BF4-a can be assigned to the multiple-point interactions between the adsorbate molecules and the framework as well as with its counteranions, as proved by single-crystal structures of the guest-free and CO2-loaded FJU-14-BF4-a samples.

A hydrogen-bonded 3D coordination network of CoII with 4-(p-benzoxy)-1,2,4-triazole: Hydrothermal synthesis, characterization, crystal structure and emission property

A six-coordinated monomeric CoII complex, [Co(L) 2(H2O)4]·10H2O (1), where HL=4-(p-benzoxy)-1,2,4-triazole, has been synthesized and characterized by elemental analyses, IR, thermogravimetric analysis and X-ray diffraction technique. Structural analyses reveal that the CoII center has a CoN2O4 octahedral environment with four O atoms of coordinated water molecules constituting the equatorial plane and two N atoms of two distinct L ligands occupying the two axial sites in 1. A striking structural feature of 1 resides in the formation of a three-dimensional (3D) supramolecular architecture through intermolecular O-H?O hydrogen-bonding interactions. Complex 1 displays strong blue emission in the solid state.

An unprecedented CoII cuboctahedron as the secondary building unit in a Co-based metal-organic framework

A cubic metal-organic framework with an unprecedented octanuclear secondary building unit (SBU) was isolated. The obtained SBU is composed of 8 Co II ions at each vertex, 6 μ4-OH groups at each face, and 12 cpt- ligands framing the metal core. The cuboctahedra arrange in a ubt framework topology, eliciting a highly symmetrical MOF structure. Magnetic measurements as well as DFT calculations on this crystalline MOF reveal intramolecular antiferromagnetic coupling between CoII ions in the octanuclear SBU. the Partner Organisations 2014.

Two cationic [(Cu:XIy)x - Y]n motif based coordination polymers and their photocatalytic properties

Cuprous iodide (CuI)-based coordination compounds with the general chemical formula of CuI(L) are well-known for their structural diversity and strong photoluminescence and are therefore considered as promising candidates for a number of optical applicati

Novel Co-based metal-organic frameworks and their magnetic properties using asymmetrically binding 4-(4′-carboxyphenyl)-1,2,4-triazole

Two novel Co-based metal-organic frameworks (MOFs) were synthesised and characterised using an asymmetrically binding ligand, 4-(4′-carboxyphenyl) -1,2,4 triazole (Hcpt). The isolated [Co3II(μ 3-O)(OH)(cpt)3(H2O)2] n·xH2O·yDMF, Co-MOF1, exhibits a rhombohedral crystal structure (space group, P63/mc), with a trinuclear cobalt core that resembles the MIL88 series. This MOF shows paramagnetic behaviour down to 2 K with no saturation of magnetisation up to 7 T. This is presumably due to a geometrically frustrated triangular arrangement of Co spins. The two-dimensional complex, [CoII(cpt)(N 3)]n, Co-MOF2, crystallises in a monoclinic crystal system (space group, C2/m). The magnetic measurements reveal metamagnetic behaviour for this complex with a critical field in the range of 700-1000 Oe. The Royal Society of Chemistry 2013.

Highly functionalised 3,4,5-trisubstituted 1,2,4-triazoles for future use as ligands in coordination polymers

An optimised synthesis of 3,4,5-trisubstituted 1,2,4-triazoles, that can be used as linkers for metal organic frameworks (MOFs), is described. The substituents in 3- and 5-position of the triazole have a significant impact on the torsion angles between the aromatic rings and therefore influence on solubility and coordination behaviour of these ligands.

BENZOXAZOLE DERIVATIVES

It is intended to provide a benzoxazole derivative or a pharmaceutically acceptable salt or solvate thereof which is useful in the early diagnosis of a conformation disease; a composition or a kit containing the same for diagnosing a conformation disease; a medical composition for ttreating and/or preventing a conformation disease; and so on.

A simplified approach to N- and N,N′-linked 1,2,4-triazoles by transamination

A facile one-step procedure for the preparation of 4,4′-bis-1,2,4- triazole is reported. Direct transamination of N,N-dimethyl-formamide azine dihydrochloride by heating with 4-amino-1,2,4-triazole in refluxing benzene readily yields the target molecule in short duration of time with significant yield (73%). This catalyst-free method was extended to synthesise a series of 4-substituted 1,2,4-triazoles of potential interest in coordination chemistry. Georg Thieme Verlag Stuttgart.

Sulfonamide derivatives, their production and use

The present invention provides compounds which specifically inhibit FXa, which are effective when orally administered and which are useful as a safe medicine for the prevention or treatment of diseases caused by thrombus or infarction. Compounds of this invention are piperazinones of the formula: wherein R1is an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group; the ring A is an optionally substituted divalent nitrogen-containing heterocyclic group, in addition to being substituted by the group of the formula: and the group of the formula: Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent heterocyclic group; X is a direct bond or an optionally substituted alkylene chain; Z is (1) an amino group substituted with an optionally substituted hydrocarbon group, (2) an optionally substituted imino group or (3) an optionally substituted nitrogen-containing heterocyclic group; provided that when X is a direct bond and Z is an optionally substituted 6-membered nitrogen-containing aromatic heterocyclic group, Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent unsaturated heterocyclic group; or a salt thereof.

Peripheral vasodilating agent containing piperidine derivative as active ingredient

The present invention relates to novel peripheral vasodilating agents characterized by each containing as an active ingredient, a piperidine derivative or pharmaceutically acceptable salt thereof having excellent peripheral vasodilating activity. Said pip