Tautomerism of Aza Cycles: I.Structure of 3(5)-Butylsulfanyl-5(3)-methyl(phenyl)-1H-1,2,4-triazoIe Tautomers in Crystal.Preference of the 3-R_A-5-R_D-1H-tautomer of 3(5)-Mono-and 3,5-Disubstituted 1,2,4-Triazoles

B.I.Buzykin; E.V.Mironova; V.N.Nabiullin

首页> 外文期刊>Russian Journal of General Chemistry >Tautomerism of Aza Cycles: I.Structure of 3(5)-Butylsulfanyl-5(3)-methyl(phenyl)-1H-1,2,4-triazoIe Tautomers in Crystal.Preference of the 3-R_A-5-R_D-1H-tautomer of 3(5)-Mono-and 3,5-Disubstituted 1,2,4-Triazoles

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Tautomerism of Aza Cycles: I.Structure of 3(5)-Butylsulfanyl-5(3)-methyl(phenyl)-1H-1,2,4-triazoIe Tautomers in Crystal.Preference of the 3-R_A-5-R_D-1H-tautomer of 3(5)-Mono-and 3,5-Disubstituted 1,2,4-Triazoles

机译：氮杂循环的互变异构体：I.晶体中3（5）-丁基硫烷基-5（3）-甲基（苯基）-1H-1,2,4-三唑基互变异构体的结构.3-R_A-5-R_D- 3（5）-单-和3,5-二取代的1,2,4-三唑的1H-互变异构体

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The X-ray diffraction study of potentially tautomeric 3(5)-butylsulfanyl-5(3)-methyl-1H-1,2,4-triazole and its 5(3)-phenyl-substituted analog showed that these compounds in crystal have the structure of 3-butylsulfanyl-5-mefhyl(phenyl)-1H-tautomers.Analysis of our experimental and published data indicated that 3(5)-monosubstituted 1,2,4-triazoles and 3,5-disubstituted derivatives having nonequivalent substituents in crystal as exist as a tautomer in which the electron-acceptor substituent (R_A) occupies the 3 position,while the electron-donor substituent (R_D) resides in the 5 position,i.e.,as 3-R_A-5-R_D-1H-1,2,4-triazoles.Symmetric 3,5-disubstituted 1,2,4-triazoles could give rise to tautomeric equilibrium between the 1H- and 2H-structures even in crystal.

机译：潜在的互变异构体3（5）-丁基硫烷基-5（3）-甲基-1H-1,2,4-三唑及其5（3）-苯基取代的类似物的X射线衍射研究表明，这些化合物在晶体中具有对我们的实验和公开数据的分析表明，3（5）-单取代的1,2,4-三唑和3,5-二取代的衍生物具有不等价的取代基在晶体中以互变异构体的形式存在，其中电子受体取代基（R_A）占据3位，而电子给体取代基（R_D）占据5位，即3-R_A-5-R_D-1H- 1,2,4-三唑。对称的3,5-二取代的1,2,4-三唑即使在晶体中也可以在1H-和2H结构之间产生互变异构平衡。

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《Russian Journal of General Chemistry》 |2006年第9期|共16页
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B.I.Buzykin; E.V.Mironova; V.N.Nabiullin;
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1. Tautomerism of Aza Cycles: I.Structure of 3(5)-Butylsulfanyl-5(3)-methyl(phenyl)-1H-1,2,4-triazoIe Tautomers in Crystal.Preference of the 3-R_A-5-R_D-1H-tautomer of 3(5)-Mono-and 3,5-Disubstituted 1,2,4-Triazoles [J] . B.I.Buzykin, E.V.Mironova, V.N.Nabiullin Russian Journal of General Chemistry . 2006,第9期

机译：氮杂循环的互变异构体：I.晶体中3（5）-丁基硫烷基-5（3）-甲基（苯基）-1H-1,2,4-三唑基互变异构体的结构.3-R_A-5-R_D- 3（5）-单-和3,5-二取代的1,2,4-三唑的1H-互变异构体
2. Single proton intramigration in novel 4-phenyl-3-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-1H-1,2,4-triazole-5(4H)-thione: XRD-crystal interactions, physicochemical, thermal, Hirshfeld surface, DFT realization of thiol/thione tautomerism [J] . Aouad Mohamed Reda, Messali Mouslim, Rezki Nadjet, Journal of Molecular Liquids . 2018,第期

机译：新型4-苯基-3 - （（4-苯基-1H-1,2,3-三唑-1-基）甲基）-1H-1,2,4-三唑-5（4H）中的单型质子血蚀剂：XRD晶体相互作用，物理化学，热，HIRSHFELD表面，DFT实现硫醇/尖头互变异构体
3. Tautomerism of Azacycles:III.Molecular and Crystal Structures of 3H-and 2-Phenyl-1H,4H-4,5-dihydro-1,2,4-triazole-5-thiones [J] . B.I.Buzykin, E.V.Mironova, A.T.Gubaidullin Russian Journal of General Chemistry . 2008,第4期

机译：氮杂环化合物的互变异构体：III。3H-和2-苯基-1H，4H-4,5-二氢-1,2,4-三唑-5-硫酮的分子和晶体结构
4. 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate [O] . Ali A. El-Emam, Mohamed A. Al-Omar, Abdul-Malek S. Al-Tamimi, 2015

机译：3-（金刚烷-1-基）-4-甲基-1-[（4-苯基哌嗪-1-基）甲基] -1H-1,2,4-三唑-5（4H）-硫酮二氯甲烷半溶剂化物
5. 1, 2, 4-Triazoles. III. The Tautomerism of 3-Phenyl-1, 2, 4-triazolin-5-one, 3-Phenyl-1, 2, 4-triazoline-5-thione and Their N-Methyl Derivatives [O] . SEIJU KUBOTA, MASAYUKI UDA 1973

机译：1,2,4-三唑。 III。 3-苯基-1,2,4-三唑嗪-5-一，3-苯基-1,2,4-三唑啉-5-酮及其N-甲基衍生物的互变异构体

Tautomerism of Aza Cycles: I.Structure of 3(5)-Butylsulfanyl-5(3)-methyl(phenyl)-1H-1,2,4-triazoIe Tautomers in Crystal.Preference of the 3-R_A-5-R_D-1H-tautomer of 3(5)-Mono-and 3,5-Disubstituted 1,2,4-Triazoles

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