5-t-Butyl-3-(methylthio)-1,2,4-triazole | 58876-19-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-t-Butyl-3-(methylthio)-1,2,4-triazole
• 英文别名: 3-(tert-butyl)-5-(methylthio)-4H-1,2,4-triazole；5-tert-butyl-3-methylsulfanyl-1H-1,2,4-triazole
• CAS: 58876-19-0
• 化学式: C₇H₁₃N₃S
• mdl: MFCD00177196
• 分子量: 171.266
• InChiKey: OONCLQJWVPFMKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  66.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-t-Butyl-3-(methylthio)-1,2,4-triazole 、 二甲氨基甲酰氯 在 盐酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1-N,N-Dimethylcarbamoyl-3-methylthio-5-t-butyl-1,2,4-triazol
  参考文献：
  名称：

  Triazole insecticides

  摘要：

  本文描述了1(2)-(N,N-双取代氨基甲酰基)-3,5-取代的1,2,4-三唑类化合物，其可用作杀虫剂，并介绍了它们的制备方法。

  公开号：

  US04054664A1
• 作为产物：
  描述：

  1-trimethylacetyl-3-thiosemicarbazide 在 三乙胺 、 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 反应 5.0h， 生成 5-t-Butyl-3-(methylthio)-1,2,4-triazole
  参考文献：
  名称：

  3-Mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors

  摘要：

  The production of beta-lactamases is an effective strategy by which pathogenic bacteria can develop resistance against beta-lactam antibiotics. While inhibitors of serine-beta-lactamases are widely used in combination therapy with b-lactam antibiotics, there are no clinically available inhibitors of metallo-beta-lactamases (MBLs), and so there is a need for the development of such inhibitors. This work describes the optimisation of a lead inhibitor previously identified by fragment screening of a compound library. We also report that thiosemicarbazide intermediates in the syntheses of these compounds are also moderately potent inhibitors of the IMP-1 MBL from Pseudomonas aeruginosa. The interactions of these inhibitors with the active site of IMP-1 were examined using in silico methods. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.116

文献信息

• Triazole compounds
  申请人：The Boots Company Limited

  公开号：US04255435A1

  公开（公告）日：1981-03-10

  1(2)-(N,N-disubstituted carbamoyl)-3,5-substituted-1,2,4-triazoles, with insecticidal and nematicidal properties, are described.

  本文描述了具有杀虫和杀线虫性质的1（2）-（N，N-二取代氨基甲酰基）-3,5-取代-1,2,4-三唑。
• 1-N,N-Dimethylcarbamyl-3-tert.butyl-5-methylthio-1,2,4-triazole
  申请人：Gulf Oil Corporation

  公开号：US04220790A1

  公开（公告）日：1980-09-02

  Insects of the orders Coleoptera and Orthoptera and corn rootworms in particular are selectively killed in the presence of living plants by applying to the locus of the insects an effective amount of 1-N,N-dimethylcarbamyl-3-tert.butyl-5-methylthio-1,2,4-triazole. sp This application is a continuation-in-part of copending U.S. Ser. No. 662,171 filed Mar. 1, 1976, now U.S. Pat. No. 4,066,774.

  在活体植物的存在下，通过向昆虫的生长点施加有效量的1-N，N-二甲基氨基甲酸-3-叔丁基-5-甲基硫代-1,2,4-三唑，可以有选择性地杀死甲虫目和直翅目昆虫以及玉米根虫。此申请是美国申请号662,171的续篇，该申请于1976年3月1日提交，现已获得美国专利号4,066,774。
• Method of killing insects employing a certain triazole
  申请人：Gulf Oil Corporation

  公开号：US04066774A1

  公开（公告）日：1978-01-03

  Insects of the orders Coleoptera and Orthoptera are selectively killed in the presence of living plants by applying to the locus of the insects an effective amount of 1-N,N-dimethylcarbamyl-3-tert.butyl-5-methylthio-1,2,4-triazole.

  在有活植物存在的情况下，通过向昆虫的生长点施加有效量的1-N，N-二甲基氨基甲酰基-3-叔丁基-5-甲基硫代-1,2,4-三唑，可以有选择性地杀死鞘翅目和直翅目昆虫。
• 1-dimethylcarbamoyl-3-substituted-5-substituted-1H-1,2,4-triazoles
  申请人：SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V.

  公开号：EP0337815A1

  公开（公告）日：1989-10-18

  Certain novel 1-dimethylcarbamoyl-3-substituted-5-­substituted-1H-1,2, 4-triazoles are insecticidally active and can be used, optionally in compositions also containing agronomically acceptable diluent or carrier, to combat insects, especially insects of the order Homoptera.

  某些新型 1-二甲基氨基甲酰基-3-取代-5-取代-1H-1,2,4-三唑具有杀虫活性，可用于防治昆虫，特别是同翅目昆虫。
• 4-ACYLAMINOPYRAZOLE DERIVATIVES
  申请人：Sankyo Company, Limited

  公开号：EP1329160A2

  公开（公告）日：2003-07-23

  A 4-acylaminopyrazole derivative represented by the following general formula: wherein R1 is a hydrogen atom, an optionally substituted C1-C16 alkyl group or the like,    R2 and R3 are independently a hydrogen atom, a halogen atom, an optionally substituted C1-C6 alkyl group or the like, R4 is a hydrogen atom, a C1-C6 alkyl group or a cyano group, Z is an oxygen atom or a sulfur atom, Ar is an optionally substituted C6-C14 aryl group or an optionally substituted 5-6 membered unsaturated heterocyclic group, B is a hydrogen atom, a halogen atom, an optionally substituted C1-C16 alkyl group or the like.

  由以下通式代表的 4-酰氨基吡唑衍生物： 其中 R1 是氢原子、任选取代的 C1-C16 烷基或类似基团、 R2 和 R3 独立地为氢原子、卤素原子、任选取代的 C1-C6 烷基或类似基团、 R4 是氢原子、C1-C6 烷基或氰基、 Z 是氧原子或硫原子、 Ar 是任选取代的 C6-C14 芳基或任选取代的 5-6 位元不饱和杂环基团、 B 是氢原子、卤素原子、任选取代的 C1-C16 烷基或类似基团。