Month: March 2022

Related Products of 65705-44-4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 4-(4-Bromophenyl)-5-methylthiazol-2-amine, is researched, Molecular C10H9BrN2S, CAS is 65705-44-4, about Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. Author is Peng, Yi-Hui; Liao, Fang-Yu; Tseng, Chen-Tso; Kuppusamy, Ramajayam; Li, An-Siou; Chen, Chi-Han; Fan, Yu-Shiou; Wang, Sing-Yi; Wu, Mine-Hsine; Hsueh, Ching-Cheng; Chang, Jia-Yu; Lee, Lung-Chun; Shih, Chuan; Shia, Kak-Shan; Yeh, Teng-Kuang; Hung, Ming-Shiu; Kuo, Ching-Chuan; Song, Jen-Shin; Wu, Su-Ying; Ueng, Shau-Hua.

Indoleamine 2,3-dioxygenase (IDO1) inhibitors are speculated to be useful in cancer immunotherapy, but a phase III clin. trial of the most advanced IDO1 inhibitor, epacadostat, did not meet its primary endpoint and was abandoned. In previous work we identified the novel IDO1 inhibitor N-(4-chlorophenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide 1 through high-throughput screening (HTS). Herein, we report a structure-activity relationship (SAR) study of this compound, which resulted in the potent IDO1 inhibitor 1-(4-cyanophenyl)-3-(3-(cyclopropylethynyl)imidazo[2,1-b]thiazol-5-yl)thiourea 47 (hIDO IC50 = 16.4 nM). X-ray co-crystal structural anal. revealed that the basis for this high potency is a unique sulfur-aromatic interaction network formed by the thiourea moiety of 47 with the F163 and F226. This finding is expected to inspire new approaches towards the discovery of potent IDO1 inhibitors in the future.

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

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone(SMILESS: FC1=CC=C(C(CN2N=CN=C2)=O)C(F)=C1,cas:86404-63-9) is researched.Recommanded Product: 74111-21-0. The article 《Design and synthesis of fluconazole/bile acid conjugate using click reaction》 in relation to this compound, is published in Tetrahedron. Let’s take a look at the latest research on this compound (cas:86404-63-9).

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

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, Acta Crystallographica, Section E: Structure Reports Online called 7-Fluoro-2-(prop-2-en-1-ylsulfanyl)-3-(1H-1,2,4-triazol-1-yl)-4H-thiochromen-4-one, Author is Liu, Dong Liang; Xiao, Tao; Li, Yang; Yu, Guang Yan; Li, Chen, the main research direction is fluoropropenylsulfanyltriazolylthiochromenone crystal mol structure.Quality Control of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.

The asym. unit of the title compound, C14H10FN3OS2, contains two independent mols. which differ in the relative orientations of the triazole and allylsulfanyl groups with respect to the planar thiochromen-4-one frameworks. The N-N-C-C torsion angles are 128.2(5) and -120.9(5)°, while the C-S-C-S torsion angles are -17.4(4) and 16.4(4)°. In the crystal, intermol. C-H···O and C-H···N hydrogen bonds link the mols. in a stacked arrangement along the a axis.

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

Recommanded Product: 6-Methylnicotinic acid. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 6-Methylnicotinic acid, is researched, Molecular C7H7NO2, CAS is 3222-47-7, about Palladium-Catalyzed Hydroxycarbonylation of (Hetero)aryl Halides for DNA-Encoded Chemical Library Synthesis.

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

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.Recommanded Product: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.Wan, Kun; Fang, Bo; Wang, Guang Zhou; Zhou, Cheng He published the article 《2-Bromo-2-(5-bromo-1H-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone》 about this compound( cas:86404-63-9 ) in Acta Crystallographica, Section E: Structure Reports Online. Keywords: bromo bromotriazolyl difluorophenylethanone crystal structure; mol structure bromobromotriazolyl difluorophenylethanone; weak hydrogen bond bromobromotriazolyldifluorophenylethanone. Let’s learn more about this compound (cas:86404-63-9).

In the title compound, C10H5Br2F2N3O, the mean planes of the benzene and triazole rings form a dihedral angle of 84.86 (2)°. In the crystal structure, weak intermol. C-H…O hydrogen bonds link mols. into extended chains propagating along the c axis. Crystallog. data are given.

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

Product Details of 3222-47-7. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 6-Methylnicotinic acid, is researched, Molecular C7H7NO2, CAS is 3222-47-7, about Catalytic enantioselective pyridine N-oxidation. Author is Hsieh, Sheng-Ying; Tang, Yu; Crotti, Simone; Stone, Elizabeth A.; Miller, Scott J..

The catalytic, enantioselective N-oxidation of substituted pyridines is described. The approach is predicated on a biomol.-inspired catalytic cycle wherein high levels of asym. induction are provided by aspartic-acid-containing peptides as the aspartyl side chain shuttles between free acid and peracid forms. Desymmetrizations of bis(pyridine) substrates bearing a remote pro-stereogenic center substituted with a group capable of hydrogen bonding to the catalyst are demonstrated. Our approach presents a new entry into chiral pyridine frameworks in a heterocycle-rich mol. environment. Representative functionalizations of the enantioenriched pyridine N-oxides further document the utility of this approach. Demonstration of the asym. N-oxidation in two venerable drug-like scaffolds, Loratadine and Varenicline, show the likely generality of the method for highly variable and distinct chiral environments, while also revealing that the approach is applicable to both pyridines and 1,4-pyrazines.

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

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Structure-based rational design, synthesis and antifungal activity of oxime-containing azole derivatives, published in 2010-05-01, which mentions a compound: 86404-63-9, mainly applied to triazolylpropanol piperidinone oxime ether containing derivative preparation antifungal activity; mol docking CACYP51 triazolylpropanol piperidinone oxime ether containing derivative, COA of Formula: C10H7F2N3O.

In an attempt to find novel azole antifungal agents with improved activity and broader spectrum, computer modeling was used to design a series of new azoles with piperidin-4-one O-substituted oxime side chains. Mol. docking studies revealed that they formed hydrophobic and hydrogen-bonding interactions with lanosterol 14α-demethylase of Candida albicans (CACYP51). In vitro antifungal assay indicates that most of the synthesized compounds showed good activity against tested fungal pathogens. In comparison with fluconazole, itraconazole and voriconazole, several compounds (such as I, R = H, 3-Cl, 2-F) show more potent antifungal activity and broader spectrum, suggesting that they are promising leads for the development of novel antifungal agents.

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

Synthetic Route of C10H7F2N3O. 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 Synthesis and antifungal activities of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted group-2-propanols. Author is Liu, Chaomei; Xu, Fan; Liang, Shuang; Sun, Qingyan; Jiang, Yuanying.

The title compounds 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols, e.g. I, and 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols, e.g. II, were synthesized through the reaction of an intermediate epoxide and 4-alkyloxyphenylpiperazines or substituted sulfur alcs. The structures were confirmed by the elementary anal., 1H-MR and IR spectra. MIC80 of all the title compounds were determined by the method recommended by the National Committee for Clin. Laboratory Standards (NCCLS) using the RPMI1640 test medium. The results of the preliminary antifungal test show that all the title compounds exhibited potent antifungal activities to a certain extent. The antifungal activity of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols was more potent than that of 1-(1H,1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols in vitro. The antifungal activities of the four compounds in 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols are more potent than that of fluconazole or equal to that of ketoconazole in vitro.

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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 Optimization and study on the synthesis of fluconazole, published in 2011-08-31, which mentions a compound: 86404-63-9, Name is 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, Molecular C10H7F2N3O, Recommanded Product: 86404-63-9.

An improved process for the preparation of fluconazole is described. 1,3-Difluorobenzene underwent Friedel-Crafts acetylation with chloroacetyl chloride without solvent to give 2,4-difluorophenylacetyl chloride in 98% yield. This chloride was substituted with 1H-1,2,4-triazole in refluxing toluene in the presence of sodium bicarbonate, leading to 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone in 71% yield. Finally, one-pot Corey-Chaykovsky reaction of the carbonyl with Me3SOI followed by ring-opening with 1H-1,2,4-triazole to afford fluconazole in 76% yield.

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

Safety of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about (Z)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one. Author is Yin, Ben-Tao; Lv, Jing-Song; Wang, Yan; Zhou, Cheng-He.

In the title mol., C17H10F3N3O, the C=C bond connecting the triazole ring and 4-fluorophenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3(1) and 63.5(1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, resp. The dihedral angle between the two benzene rings is 51.8(1)°. Crystallog. data and at. coordinates are given.

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