1-benzyl-4-((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-methyl-1H-1,2,4-triazol-5-ylthio)methyl)-1H-1,2,3-triazole | 1333412-15-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 1-benzyl-4-((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-methyl-1H-1,2,4-triazol-5-ylthio)methyl)-1H-1,2,3-triazole
• 英文别名: 1-[(1-Benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-methyl-1,2,4-triazole
• CAS: 1333412-15-9
• 化学式: C₂₃H₂₃N₉S
• 分子量: 457.562
• InChiKey: RIKGJABQTWGZKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• [EN] 1, 2, 4-TRIAZOLE DERIVATIVES AND THEIR ANTI MYCOBACTERIAL ACTIVITY<br/>[FR] DÉRIVÉS 1,2,4-TRIAZOLE ET LEUR ACTIVITÉ ANTI-MYCOBACTÉRIENNE
  申请人：COUNCIL SCIENT IND RES

  公开号：WO2011111077A1

  公开（公告）日：2011-09-15

  Invention provides antitubercular compounds selected from propargylated 1,2,3 triazoles of Formula I, wherein, X is sulfur(S) or a sulphone (A), n, m represent independently an integer O or 1, with the provision that when 'n' is 1, 'm' is 1; Rl is hydrogen; C1-C6 linear or branched alkyl group optionally substituted with aryl group; halogen; or aryl group optionally substituted with -OCH3, halogen, and nitro; R2 and R3 are selected from the group consisting of hydrogen, C1-C6 alkyl optionally substituted with heterocyclic ring of 5 to 6 ring atoms containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with alkyl, arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, or allyl or propargyl groups consisting of 1 to 6 carbon atoms; Z is C1-C6 alkyl optionally substituted with heterocyclic ring of 1 to 6 ring atoms, containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl allyl or propargyl groups consisting of 1 to 6 carbon atoms;, with the provision that when 'm' is 1, and 'n' is zero; Rl is selected from the group consisting of hydrogen, halogen; C1-C6 linear or branched alkyl group optionally substituted with aryl group or aryl group optionally substituted with -OCH3, halogen, and nitro, R2 and R3 are selected from the group consisting of hydrogen, C1-C6 alkyi optionally substituted with heterocyclic ring of 5 to 6 ring atoms containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with alkyl, arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, or allyl or propargyl groups consisting of 1 to 6 carbon atoms; Z is selected from the group consisting of halogen, C1-C6 linear or branched alkyl group optionally substituted with heterocyclic ring of 1 to 6 ring atoms, containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, wherein the heterocyclic ring may further be substituted with halogen, alkyl, arylalkyl.

  本发明提供了从式I的丙炔基化1,2,3-三唑中选择的抗结核化合物，其中，X是硫（S）或磺酰（A），n，m分别独立地表示整数0或1，但当n为1时，m为1；R1是氢；C1-C6线性或支链烷基，可选地取代芳基；卤素；或芳基，可选地取代-OCH3，卤素和硝基；R2和R3从以下组中选择：氢，C1-C6烷基，可选地取代含有5到6个环原子的杂环环，其中含有1到3个氧，硫，氮的杂原子，该杂环环可以取代烷基，芳基烷基，线性或支链烯基，取代烯基，炔基，取代炔基，或1到6个碳原子的丙烯基或丙炔基；Z是C1-C6烷基，可选地取代含有1到6个环原子的杂环环，其中含有1到3个氧，硫，氮的杂原子，该杂环环可以取代芳基烷基，线性或支链烯基，取代烯基，炔基，取代炔基，丙烯基或丙炔基，其中含有1到6个碳原子；但当m为1，n为0时，R1从以下组中选择：氢，卤素；C1-C6线性或支链烷基，可选地取代芳基或芳基，可选地取代-OCH3，卤素和硝基，R2和R3从以下组中选择：氢，C1-C6烷基，可选地取代含有5到6个环原子的杂环环，其中含有1到3个氧，硫，氮的杂原子，该杂环环可以取代烷基，芳基烷基，线性或支链烯基，取代烯基，炔基，取代炔基，或1到6个碳原子的丙烯基或丙炔基；Z从以下组中选择：卤素，C1-C6线性或支链烷基，可选地取代含有1到6个环原子的杂环环，其中含有1到3个氧，硫，氮的杂原子，该杂环环可以进一步取代卤素，烷基，芳基烷基。
• 1, 2, 4-TRIAZOLE DERIVATIVES AND THEIR ANTI MYCOBACTERIAL ACTIVITY
  申请人：Sarkar Dhiman

  公开号：US20130060045A1

  公开（公告）日：2013-03-07

  Invention provides antitubercular compounds selected from propargylated 1,2,3 triazoles of Formula I, wherein, X is sulfur (S) or a sulphone (A), n, m represent independently an integer O or 1, with the provision that when ‘n’ is 1, ‘m’ is 1; R1 is hydrogen; C1-C6 linear or branched alkyl group optionally substituted with aryl group; halogen; or aryl group optionally substituted with —OCH3, halogen, and nitro; R2 and R3 are selected from the group consisting of hydrogen, C1-C6 alkyl optionally substituted with heterocyclic ring of 5 to 6 ring atoms containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with alkyl, arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, or allyl or propargyl groups consisting of 1 to 6 carbon atoms; Z is C1-C6 alkyl optionally substituted with heterocyclic ring of 1 to 6 ring atoms, containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl allyl or propargyl groups consisting of 1 to 6 carbon atoms; with the provision that when ‘m’ is 1, and ‘n’ is zero; R1 is selected from the group consisting of hydrogen, halogen; C1-C6 linear or branched alkyl group optionally substituted with aryl group or aryl group optionally substituted with —OCH3, halogen, and nitro, R2 and R3 are selected from the group consisting of hydrogen, C1-C6 alkyl optionally substituted with heterocyclic ring of 5 to 6 ring atoms containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, which may be substituted with alkyl, arylalkyl, linear or branched alkenyl, substituted alkenyl, alkynyl, substituted alkynyl, or allyl or propargyl groups consisting of 1 to 6 carbon atoms; Z is selected from the group consisting of halogen, C1-C6 linear or branched alkyl group optionally substituted with heterocyclic ring of 1 to 6 ring atoms, containing one to three hetero atoms selected from oxygen, sulfur, nitrogen, wherein the heterocyclic ring may further be substituted with halogen, alkyl, arylalkyl.

  该发明提供了从式I的丙炔化1,2,3-三唑中选取的抗结核化合物，其中，X为硫（S）或磺酰（A），n，m分别独立表示整数O或1，但当n为1时，m为1；R1为氢；C1-C6线性或支链烷基，可选地取代芳基；卤素；或芳基，可选地取代-OCH3，卤素和硝基；R2和R3从以下组中选择：氢，C1-C6烷基，可选地取代5至6个环原子的杂环环中的一个至三个杂原子（所述杂原子为氧、硫、氮），可以用烷基、芳基烷基、线性或支链烯基、取代烯基、炔基、取代炔基、烯丙基或丙炔基组成，其碳原子数为1至6；Z为C1-C6烷基，可选地取代1至6个环原子的杂环环中的一个至三个杂原子（所述杂原子为氧、硫、氮），可以用芳基烷基、线性或支链烯基、取代烯基、炔基、取代炔基、烯丙基或丙炔基组成，其碳原子数为1至6；但当m为1，n为零时，R1从以下组中选择：氢、卤素；C1-C6线性或支链烷基，可选地取代芳基或芳基，可选地取代-OCH3、卤素和硝基，R2和R3从以下组中选择：氢，C1-C6烷基，可选地取代5至6个环原子的杂环环中的一个至三个杂原子（所述杂原子为氧、硫、氮），可以用烷基、芳基烷基、线性或支链烯基、取代烯基、炔基、取代炔基、烯丙基或丙炔基组成，其碳原子数为1至6；Z从以下组中选择：卤素，C1-C6线性或支链烷基，可选地取代1至6个环原子的杂环环中的一个至三个杂原子（所述杂原子为氧、硫、氮），其中所述杂环环可以进一步用卤素、烷基、芳基烷基取代。
• 1, 2, 4-TRIAZOLE DERIVATIVES AND THEIR ANTI-MICROBIAL ACTIVITY
  申请人：COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

  公开号：US20150073026A1

  公开（公告）日：2015-03-12

  Triazole derivatives useful as anti-tubercular compounds; process for preparation of the triazoles and a method for inhibiting growth of Mycobacterium bovis BCG and Mycobacterium tuberculosis H37Ra using the triazoles.
• US8865910B2
  申请人：——

  公开号：US8865910B2

  公开（公告）日：2014-10-21
• US9376402B2
  申请人：——

  公开号：US9376402B2

  公开（公告）日：2016-06-28