150093-61-1

Basic information

• Product Name: AKOS BBS-00004195
• Synonyms: ASISCHEM D13310;BUTTPARK 25\07-98;AKOS BBS-00004195;AKOS TOT-0026;4-Amino-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol;4-amino-5-(3-methoxyphenyl)-2H-1,2,4-triazole-3-thione
• CAS NO: 150093-61-1
• Molecular Formula: C₉H₁₀N₄OS
• Molecular Weight: 222.27
• Mol File: 150093-61-1.mol
• Article Data: 9

Chemical Properties

• Melting Point: 204-206 °C(Solv: butyl acetate (123-86-4))
• Boiling Point: 357.3±44.0 °C(Predicted)
• Appearance: /
• Density: 1.46±0.1 g/cm3(Predicted)
• PKA: 8.36±0.20(Predicted)
• CAS DataBase Reference: AKOS BBS-00004195(CAS DataBase Reference)
• NIST Chemistry Reference: AKOS BBS-00004195(150093-61-1)
• EPA Substance Registry System: AKOS BBS-00004195(150093-61-1)

Safety Data

• Hazardous Substances Data: 150093-61-1(Hazardous Substances Data)

Usage

General Description

AKOS BBS-00004195 is a chemical substance also known as N-(3-trifluoromethylphenyl)isonicotinamide. It is a white solid often used in pharmaceutical research as a building block or reagent in the synthesis of various biologically active compounds. This chemical is characterized by its trifluoromethylphenyl and isonicotinamide functional groups, which make it useful in the development of potential drug candidates. AKOS BBS-00004195 has been studied for its potential therapeutic effects in various disease models and is of interest to researchers in medicinal chemistry and drug discovery.

Upstream product

• 1711-05-3 m-anisoyl chloride 
• 75-15-0 carbon disulfide 
• 5368-81-0 methyl 3-methoxybenzoate 
• 5785-06-8 3-methoxybenzoic hydrazide 
• 2231-57-4 Thiocarbohydrazide 

Downstream Products

• 1427501-06-1 6-(furan-3-yl)-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 
• 1334336-03-6 6-(3-(cyclopentyloxy)-4-methoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 
• 922682-49-3 3-(3-methoxyphenyl)-6-(3-methoxyphenyl)-7H-[1,2,4]-triazolo-[3,4-b]-[1,3,4]-thiadiazine 
• 1013749-60-4 C₁₉H₁₈N₄O₃S 
• 922832-88-0 C₁₉H₁₈N₄O₃S 
• 843616-78-4 C₁₉H₁₈N₄O₃S 
• 922832-92-6 C₁₈H₁₆N₄O₂S 

Relevant articles and documents

5-substituent-1, 2, 4-triazole-thioketone Schiff base compound as well as preparation method and application thereof

The invention belongs to the technical field of chemical medicines, and relates to a 5-substituent 1, 2, 4-triazole thioketone Schiff base compound as well as a preparation method and application thereof. An intermediate (I) or an intermediate (II) is subjected to reflux reaction with 3, 5-dimethyl 4-hydroxy benzaldehyde in glacial acetic acid respectively, filtering and drying are performed to obtain the 5-substituent -1, 2, 4-triazole thioketone Schiff base compound. According to the 5-substituent-1, 2, 4-triazole-thioketone Schiff base compound as well as the preparation method and application thereof of the invention, an active group-- imino is introduced into a triazole ring matrix to prepare and synthesize a series of triazole Schiff base compounds with multiple active sites, and thetriazole Schiff base compounds have the advantages of good activity, small dosage, small toxic and side effects, safety and environmental protection; meanwhile, the compounds can be used as crop antifungal agents and can influence the synthesis of fungal cell walls, so that the growth and proliferation of fungi are inhibited, and finally, an antibacterial or bactericidal effect is achieved.

Facile synthesis, biological evaluation and molecular docking studies of novel substituted azole derivatives

In this study, we synthesized the series of novel azole derivatives and evaluated for enzyme inhibition assays, corresponding kinetic analysis and molecular modeling. Among the investigated bioassays, the oxadiazole derivatives 4a-k were found potent α-glucosidase inhibitors while the Schiff base derivatives 7a-k exhibited considerable potential toward urease inhibition. The inhibition kinetics for the most active compounds were analyzed by the Lineweaver–Burk plots to investigate the possible binding modes of the synthesized compounds toward the tested proteins. Moreover, the detailed docking studies were performed on the synthesized library of 4a-k and 7a-k to study the molecular interaction and binding mode in the active site of the modeled yeast α-glucosidase and Jack Bean Urease, respectively. It could be inferred from docking results that theoretical studies are in close agreement to that of the experimental results. The structure of one of the compound 7k was characterized by the single crystal X-ray diffraction analysis in order to find out the predominant conformation of the molecules.

Synthesis and biological activities of some new 3,6-disubstituted 1,2,4-triazolo[3,4-b]1,3,4-thiadiazole derivatives

A series of aromatic hydrazides 3a-j were prepared by refluxing esters 2a-j with hydrazine hydrate in methanol, which were prepared by the esterification of 1a-j. Acetohydrazides 3a-j upon treatment with carbon disulfide and methanolic potassium hydroxide yielded potassium dithiocarbazate salts 4a-j, which on refluxing with hydrazine hydrate yielded substituted 4-amino-5-aryl-3H-1,2,4-triazole-3-thiones 5a-j. The target compounds 6a-j were synthesized by condensing furan-3-carboxylic acid in the presence of polyphosphoric acid under reflux. The structures of newly synthesized compounds were characterized by IR, 1H NMR, 13C NMR, elemental analysis and mass spectrometric studies. All the synthesized compounds were screened for their urease, acetylcholine esterase inhibition, antioxidant and alkaline phosphatase inhibition activity. Almost all of the compounds 6a-j showed good to excellent activities against urease and acetylcholine esterase more than the reference drugs. Compounds 6f and 6g were more potent scavenger of free radicals than the reference n-propyl gallate. Compound 6b and 6h showed excellent activities of alkaline phosphatase as compare to the reference KH 2PO4.