Day: April 8, 2022

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ) is researched.Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.Yu, Guang-yan; Li, Chen; Xiao, Tao; Li, Song; Tian, Xin published the article 《(Z)-1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone oxime》 about this compound( cas:86404-63-9 ) in Acta Crystallographica, Section E: Structure Reports Online. Keywords: mol structure fluorophenyl triazolyl ethanone oxime; crystal structure fluorophenyl triazolyl ethanone oxime; hydrogen bond fluorophenyltriazolylethanone oxime. Let’s learn more about this compound (cas:86404-63-9).

In the title compound, C10H8F2N4O, the dihedral angle between the rings is 65.4(1)°. In the crystal, intermol. O-H…N and C-H…F H bonds link the mols. in a stacked arrangement along the a and c axes, resp. Crystallog. data and at. coordinates are given.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3222-47-7, is researched, SMILESS is O=C(O)C1=CN=C(C)C=C1, Molecular C7H7NO2Journal, Article, ACS Medicinal Chemistry Letters called Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable RORγt Inverse Agonists, Author is Nakajima, Ryota; Oono, Hiroyuki; Sugiyama, Sakae; Matsueda, Yohei; Ida, Tomohide; Kakuda, Shinji; Hirata, Jun; Baba, Atsushi; Makino, Akito; Matsuyama, Ryo; White, Ryan D.; Wurz, Ryan Ρ.; Shin, Youngsook; Min, Xiaoshan; Guzman-Perez, Angel; Wang, Zhulun; Symons, Antony; Singh, Sanjay K.; Mothe, Srinivasa Reddy; Belyakov, Sergei; Chakrabarti, Anjan; Shuto, Satoshi, the main research direction is nuclear receptor RORyt triazolopyridine inverse agonist SAR pharmacokinetics.Safety of 6-Methylnicotinic acid.

The retinoic acid receptor-related orphan nuclear receptor γt (RORγt), a promising therapeutic target, is a major transcription factor of genes related to psoriasis pathogenesis such as interleukin (IL)-17A, IL-22, and IL-23R. On the basis of the X-ray cocrystal structure of RORγt with 1a, an analog of the known piperazine RORγt inverse agonist 1, triazolopyridine derivatives of 1 were designed and synthesized, and analog 3a was found to be a potent RORγt inverse agonist. Structure-activity relationship studies on 3a, focusing on the treatment of its metabolically unstable cyclopentyl ring and the central piperazine core, led to a novel analog, namely, 6-methyl-N-(7-methyl-8-(((2S,4S)-2-methyl-1-(4,4,4-trifluoro-3-(trifluoromethyl)butanoyl)piperidin-4-yl)oxy)[1,2,4]triazolo[1,5-a]pyridin-6-yl)nicotinamide (5a), which exhibited strong RORγt inhibitory activity and a favorable pharmacokinetic profile. Moreover, the in vitro and in vivo evaluation of 5a in a human whole-blood assay and a mouse IL-18/23-induced cytokine expression model revealed its robust and dose-dependent inhibitory effect on IL-17A production

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Quality Control of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design and synthesis of fluconazole/bile acid conjugate using click reaction. Author is Pore, Vandana S.; Aher, Nilkanth G.; Kumar, Manish; Shukla, Praveen K..

Novel fluconazole/bile acid conjugates I (R1 = H, OH) and II (R2 = H, OH) were designed and their regioselective synthesis was achieved in very high yield via Cu(I) catalyzed intermol. 1,3-dipolar cycloaddition These new mols. showed good antifungal activity against Candida species.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Palladium-Catalyzed Hydroxycarbonylation of (Hetero)aryl Halides for DNA-Encoded Chemical Library Synthesis》. Authors are Li, Jian-Yuan; Miklossy, Gabriella; Modukuri, Ram K.; Bohren, Kurt M.; Yu, Zhifeng; Palaniappan, Murugesan; Faver, John C.; Riehle, Kevin; Matzuk, Martin M.; Simmons, Nicholas.The article about the compound:6-Methylnicotinic acidcas:3222-47-7,SMILESS:O=C(O)C1=CN=C(C)C=C1).Synthetic Route of C7H7NO2. Through the article, more information about this compound (cas:3222-47-7) is conveyed.

A strategy for DNA-compatible, palladium-catalyzed hydroxycarbonylation of (hetero)aryl halides on DNA-chem. conjugates has been developed. This method generally provided the corresponding carboxylic acids in moderate to very good conversions for (hetero)aryl iodides and bromides, and in poor to moderate conversions for (hetero)aryl chlorides. These conditions were further validated by application within a DNA-encoded chem. library synthesis and subsequent discovery of enriched features from the library in selection experiments against two protein targets.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Quality Control of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. Author is Tao, Xiao; Yuan, Lin; Zhang, Xiao-Qing; Jing, Chen; Wang, Jin-Tang.

In the mol. of 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, C10H7F2N3O, the dihedral angle between the planar rings is 84.00(4)°. Intermol. C-H···N H bonds link the mols. and may be effective in stabilizing the crystal structure. Crystallog. data are given.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Fluconazole analogues containing 2H-1,4-benzothiazin-3(4H)-one or 2H-1,4-benzoxazin-3(4H)-one moieties, a novel class of anti-Candida agents.HPLC of Formula: 86404-63-9.

A series of fluconazole analogs was designed and synthesized wherein one of the triazole moieties in fluconazole was replaced with 2H-1,4-benzothiazin-3(4H)-one or 2H-1,4-benzoxazin-3(4H)-one moiety, e.g., I (R1 = H, R2 = Br, R3 = 7-MeO, X = S). The new chem. entities thus synthesized were screened against various fungi and it was observed that compounds I (R1 = R2 = F, R3 = H, X = O, S) were potent inhibitors of Candida strains. The structure-activity relationship for these compounds was discussed.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Synthesis of novel substituted tetrazoles having antifungal activity, published in 2004-07-31, which mentions a compound: 86404-63-9, Name is 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, Molecular C10H7F2N3O, Application of 86404-63-9.

In an effort to find potent antifungal agents, a variety of triazole derivatives with a 5-substituted tetrazole structure, e.g., I, were prepared and evaluated for antifungal activity against Candida spp., Cryptococcus neoformans, and Aspergillus spp. in vitro. The location of the Me group at the C-3 of of two of the series has been demonstrated to be a key structural element of antifungal potency.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 86404-63-9, is researched, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3OJournal, Article, Research Support, Non-U.S. Gov’t, Bioorganic & Medicinal Chemistry Letters called New triazole derivatives as antifungal agents: Synthesis via click reaction, in vitro evaluation and molecular docking studies, Author is Zou, Yan; Zhao, Qingjie; Liao, Jun; Hu, Honggang; Yu, Shichong; Chai, Xiaoyun; Xu, Mingjuan; Wu, Qiuye, the main research direction is triazolylpropanol difluorophenyl fluconazole derivative preparation antifungal.Formula: C10H7F2N3O.

A series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols, which are analogs of fluconazole, have been designed and synthesized via Cu(I)-catalyzed azide-alkyne cycloaddition on the basis of computational docking experiments to the active site of the cytochrome P 450 14α-demethylase (CYP51). The in vitro antifungal activities of all the target compounds were evaluated against eight human pathogenic fungi. 4-Methylbenzyl-substituted compound I showed the best antifungal activities.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Journal of Pharmacy Research called Spectrodensitometric evaluation and determination of fluconazole and its impurities in pharmaceutical formulations by high performance thin layer chromatography, Author is Ramesh, B.; Narayana, P. Sreeman; Reddy, A. Shiva; Devi, P. Sita, which mentions a compound: 86404-63-9, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3O, Product Details of 86404-63-9.

A quant. densitometric HPTLC method was developed and validated for the determination of fluconazole and its structurally related impurities. The separations were accomplished on silica gel 60 F254 plates using a saturated mixture of butanol: water: acetic acid (8:2:1 volume/volume). UV light facilitated the visualization of the active drug substance fluconazole and impurity-e while impurity-b was visible only when exposed to iodine vapors, as dark brown chromatog. zone. Densitometric quantification was performed at λ = 254nm by reflecting scanning and fluconazole (Rr 0.67 ± 0.02) resolved well from the 2 impurities. The standard fluconazole curve is linear (r = > 0.9995) over a concentration range of 1-6 μg/spot. Recovery from tablet formulation was statistically equal to 100%. The limits of detection and quantification were 0.031 and 0.098 μg/spot resp. The precision of the method with respect to concentration is acceptable with a relative standard deviation of 2%. The proposed method is specific for fluconazole in the presence of its structurally related impurities and proved to be a valuable complimentary method for impurity profiling and quality control.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 86404-63-9, is researched, SMILESS is FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1, Molecular C10H7F2N3OJournal, Journal of Chemical Crystallography called Synthesis and crystallographic characterization of 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole. A crucial intermediate for the synthesis of azole antifungal drugs, Author is Patel, Pallav D.; Talele, Tanaji T.; Fronczek, Frank R., the main research direction is fluorophenacyl chloride substitution triazole; fluoroacetophenone triazole preparation epoxidation methylsulfoxonium iodide; fluorophenyl oxiranylmethyl triazole preparation mol crystal structure hydrogen bond.SDS of cas: 86404-63-9.

Preparation of 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole(I) was accomplished in two steps. 1H-1,2,4-triazole was reacted with 2,4-difluoro-α-chloroacetophenone in presence of K2CO3 in refluxing toluene to provide the compound 2,4-difluoro-α-(1H-1,2,4-triazol-2-yl)acetophenone (II). The compound II was treated with trimethylsulfoxonium iodide in aqueous NaOH and toluene to provide the title oxirane. The compound I, previously isolated as an oil, was crystallized from (DCM/MeOH) and characterized by X-ray crystallog.: triclinic, space group P – 1, a = 7.3225 (15), b = 7.5833 (15), c = 9.856 (2) Å, α = 91.908 (12), β = 100.824 (11), γ = 103.800 (11)°, V = 520.28 (18) Å3, Z = 2. This important intermediate I, normally an oil, was crystallized, and its crystal structure includes a stepped conformation with nearly parallel triazole and Ph rings. Lack of classical hydrogen-bond donors leads to packing dominated by weaker interactions, including C-H…N, C-H…F and F…F contacts.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics