4-(2-羟基乙基)-1,2,4-三氮唑 | 66760-19-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(2-羟基乙基)-1,2,4-三氮唑
• 中文别名: 4-(2-羟乙基)-4H-1,2,4-三唑；4-(2-羟基乙基)-1,2,4-噻唑
• 英文名称: 4-(2'-hydroxyethyl)-1,2,4-triazole
• 英文别名: 4-(2-hydroxyethyl)-1,2,4-triazole；2-[1,2,4]triazol-4-yl-ethanol；2-(1,2,4-triazol-4-yl)ethanol；(Hydroxy-2-Ethyl)-4-triazol
• CAS: 66760-19-8
• 化学式: C₄H₇N₃O
• mdl: MFCD03265455
• 分子量: 113.119
• InChiKey: YOSYLAYVXLOORB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  50.9
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8℃

反应信息

• 作为反应物：
  描述：

  tert-butyl (R)-(1-(2-(7-chloro-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl)carbamate 、 4-(2-羟基乙基)-1,2,4-三氮唑 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 1,4-二氧六环 为溶剂， 反应 16.0h， 以35%的产率得到tert-butyl (R)-(1-(2-(7-(2-(4H-1,2,4-triazol-4-yl)ethoxy)-1-(cyclopropylmethyl)-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl)carbamate
  参考文献：
  名称：

  [EN] HETEROCYCLIC PAD4 INHIBITORS
  [FR] INHIBITEURS DE PAD4 HÉTÉROCYCLIQUES

  摘要：

  该披露通常涉及Formula (Ia)的取代杂环化合物，这些化合物是PAD4的抑制剂，制备这些化合物的方法，包含这些化合物的药物组合物以及使用这些化合物治疗与PAD4酶活性相关的疾病或障碍的方法。

  公开号：

  WO2021163254A1
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 2-氯乙醇 在 sodium hydroxide 、 苄基三乙基氯化铵 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以82%的产率得到4-(2-羟基乙基)-1,2,4-三氮唑
  参考文献：
  名称：

  Asratyan; Attaryan; Pogosyan, Journal of applied chemistry of the USSR, 1986, vol. 59, # 6 1, p. 1202 - 1206

  摘要：

  DOI：

文献信息

• A Cu ^II Chain Compound Showing a Ferromagnetic Coupling through Triple <i>N</i> ^<i>1</i> , <i>N</i> ^<i>2</i> ‐1,2,4‐Triazole Bridges
  作者：Yann Garcia、Petra J. van Koningsbruggen、Georges Bravic、Daniel Chasseau、Olivier Kahn

  DOI：10.1002/ejic.200390048

  日期：2003.1

  ·H2O [hyetrz = 4-(2′-hydroxyethyl)-1,2,4-triazole] represents the first structurally characterised ferromagnetically coupled CuII chain compound containing triple N1,N2-1,2,4-triazole bridges. catena-[μ-Tris4-(2′-hydroxyethyl)-1,2,4-triazole-N1,N2}copper(II)] bis(trifluoromethanesulfonate) hydrate (C14H23F6S2O10CuN9) crystallises in the triclinic space group Pl, a = 13.54(3), b = 14.37(3), c = 15

  [Cu(hyetrz)3](CF3SO3)2·H2O [hyetrz = 4-(2'-羟乙基)-1,2,4-三唑]代表第一个结构表征的铁磁耦合CuII链化合物，含有三重N1,N2-1 ,2,4-三唑桥。catena-[μ-Tris4-(2'-hydroxyethyl)-1,2,4-triazole-N1,N2}copper(II)] bis(trifluoromethanesulfonate) 水合物 (C14H23F6S2O10CuN9) 在三斜空间群 Pl 中结晶，a = 13.54(3), b = 14.37(3), c = 15.61(4) A, α = 95.9(1), β = 104.9(1), γ = 106.5(1)°, V = 2763(11) A3 , Z = 4 (CuII 单位)。CuII 离子由三重 N1,N2-1,2,4-三唑桥连接，产生一个交替链，其中 Cu1−Cu2
• Chemical compounds
  申请人：ZENECA LIMITED

  公开号：US20020032208A1

  公开（公告）日：2002-03-14

  The invention relates to quinazoline derivatives of the formula: 1 [wherein: Y 1 represents —O—, —S—, —CH 2 —, —SO—, —SO 2 —, —NR 5 CO—, —CONR 6 —, —SO 2 NR 7 —, —NR 8 SO 2 — or —NR 9 — (wherein R 5 , R 6 , R 7 , R 8 and R 9 each independently represents hydrogen, alkyl or alkoxyalkyl); R 1 represents hydrogen, hydroxy, halogeno, nitro, trifluoromethyl, cyano, alkyl, alkoxy, alkylthio, amino or alkylamino. R 2 represents hydrogen, hydroxy, halogeno, alkyl, alkoxy, trifluoromethyl, cyano, amino or nitro; m is an integer from 1 to 5; R 3 represents hydroxy, halogeno, alkyl, alkoxy, alkanoyloxy, trifluoromethyl, cyano, amino or nitro; R 4 represents a group which is or which contains an optionally substituted pyridone, phenyl or aromatic heterocyclic group] and salts thereof; processes for their preparation and pharmaceutical compositions containing a compound of formula I or a pharmaceutically acceptable salt thereof as active ingredient. The compounds of formula I and the pharmaceutically acceptable salts thereof inhibit the effects of VEGF, a property of value in the treatment of a number of disease states including cancer and rheumatoid arthritis.

  本发明涉及公式为1的喹唑啉衍生物：其中：Y1表示—O—、—S—、—CH2—、—SO—、—SO2—、—NR5CO—、—CONR6—、—SO2NR7—、—NR8SO2—或—NR9—（其中R5、R6、R7、R8和R9各自独立地表示氢、烷基或烷氧基烷基）；R1表示氢、羟基、卤代、硝基、三氟甲基、氰基、烷基、烷氧基、烷硫基、氨基或烷基氨基；R2表示氢、羟基、卤代、烷基、烷氧基、三氟甲基、氰基、氨基或硝基；m为1至5的整数；R3表示羟基、卤代、烷基、烷氧基、酰基氧基、三氟甲基、氰基、氨基或硝基；R4表示一个含有可选取代的吡啶酮、苯基或芳香族杂环基的基团或含有该基团的基团；以及其盐；其制备过程和含有公式I化合物或其药学上可接受的盐作为活性成分的制药组合物。公式I化合物及其药学上可接受的盐抑制VEGF的作用，这是治疗包括癌症和类风湿性关节炎在内的多种疾病状态的有价值的特性。
• Substituted quinazolines
  申请人：Zeneca Limited

  公开号：US05962458A1

  公开（公告）日：1999-10-05

  The invention relates to quinazoline derivatives of the formula: ##STR1## \x9bwherein: Y.sup.1 represents --O--, --S--, --CH.sub.2 --, --SO--, --SO.sub.2 --, --NR.sup.5 CO--, --CONR.sup.6 -, --SO.sub.2 NR.sup.7 -, --NR.sup.8 SO.sub.2 -- or --NR.sup.9 - (wherein R.sup.5, R.sup.6, R.sup.7, R.sup.8 and R.sup.9 each independently represents hydrogen, alkyl or alkoxyalkyl); R.sup.1 represents hydrogen, hydroxy, halogeno, nitro, trifluoromethyl, cyano, alkyl, alkoxy, alkylthio, amino or alkylamino. R.sup.2 represents hydrogen, hydroxy, halogeno, alkyl, alkoxy, trifluoromethyl, cyano, amino or nitro; m is an integer from 1 to 5; R.sup.3 represents hydroxy, halogeno, alkyl, alkoxy, alkanoyloxy, trifluoromethyl, cyano, amino or nitro; R.sup.4 represents a group which is or which contains an optionally substituted pyridone, phenyl or aromatic heterocyclic group! and salts thereof; processes for their preparation and pharmaceutical compositions containing a compound of formula I or a pharmaceutically acceptable salt thereof as active ingredient. The compounds of formula I and the pharmaceutically acceptable salts thereof inhibit the effects of VEGF, a property of value in the treatment of a number of disease states including cancer and rheumatoid arthritis.

  本发明涉及公式为：##STR1##的喹唑啉衍生物，其中：Y.sup.1代表--O--，--S--，--CH.sub.2--，--SO--，--SO.sub.2--，--NR.sup.5CO--，--CONR.sup.6-，--SO.sub.2NR.sup.7-，--NR.sup.8SO.sub.2--或--NR.sup.9-（其中R.sup.5，R.sup.6，R.sup.7，R.sup.8和R.sup.9分别独立地代表氢，烷基或烷氧基烷基）；R.sup.1代表氢，羟基，卤代，硝基，三氟甲基，氰基，烷基，烷氧基，烷硫基，氨基或烷基氨基。R.sup.2代表氢，羟基，卤代，烷基，烷氧基，三氟甲基，氰基，氨基或硝基；m为1至5的整数；R.sup.3代表羟基，卤代，烷基，烷氧基，烷酰氧基，三氟甲基，氰基，氨基或硝基；R.sup.4代表一个含有或不含有可选取代的吡啶酮，苯基或芳香族杂环基的基团！及其盐；其制备过程和含有公式I化合物或其药学上可接受的盐作为活性成分的药物组合物。公式I化合物及其药学上可接受的盐能够抑制VEGF的作用，这种特性在治疗包括癌症和类风湿性关节炎在内的多种疾病状态中具有价值。
• Synthesis, Crystal Structure, EXAFS, and Magnetic Properties of <i>catena</i>-Poly[μ-tris(4-(2-hydroxyethyl)-1,2,4-triazole-<i>N</i>¹,<i>N</i>²)copper(II)] Diperchlorate Trihydrate:  Relevance with the Structure of the Iron(II) 1,2,4-Triazole Spin Transition Molecular Materials
  作者：Yann Garcia、Petra J. van Koningsbruggen、Georges Bravic、Philippe Guionneau、Daniel Chasseau、Giovanni Luca Cascarano、Jacques Moscovici、Katia Lambert、Alain Michalowicz、Olivier Kahn

  DOI：10.1021/ic970895p

  日期：1997.12.1

  [Cu(hyetrz)(3)](ClO(4))(2) . 3H(2)O (hyetrz = 4-(2-hydroxyethyl)-1,2,4-triazole) represents the first structurally characterized metal(II) chain compound containing triple N(1),N(2)-1,2,4-triazole bridges. The structure has been solved at 298 K by single-crystal X-ray analysis. catena-Poly[mu-tris(4-(2-hydroxyethyl)-1,2,4-triazole-N(1),N(2))copper(II)] diperchlorate trihydrate (C(12)H(27)N(9)Cl(2)O(14)CU) crystallizes in the monoclinic space group P2(1)/n, a = 13.877(3) Angstrom, b = 23.023(5) Angstrom, c = 15.351(2) Angstrom, beta = 91.10(2)degrees, Z = 8 (Cu(II) units). The Cu(II) ions are linked by triple N(1),N(2)-1,2,4-triazole bridges yielding a slightly alternating chain with Cu1-Cu2 = 3.853(2) Angstrom and Cu2-Cu3 = 3.829(2) Angstrom. The EXAFS results are consistent with the crystal structure. At 30 K, the EXAFS signature of the multiple scattering path Cu1-Cu2-Cu3 is clearly observed, confirming that such exceptional long distance EXAFS signals can be used to detect metal alignments in inorganic long chains when crystal structures are not available. The thermal behavior of this multiple scattering signal was compared to those of similar Fe(II) low-spin compounds, and the observed differences have been discussed by comparing their electronic (dynamic Jahn-Teller effect) and vibrational properties. The Cu(II) ions are weakly antiferromagnetically coupled with J = -1.18(2) cm(-1) (based on the Hamiltonian, H = -J[Sigma(i)S(i) . S(i+1)]). The nature and the magnitude of the antiferromagnetic exchange have been discussed on the basis of the structural features.
• Synthesis, Crystal Structure, Magnetic Properties and57Fe Mössbauer Spectroscopy of the New Trinuclear [Fe3(4-(2′-hydroxyethyl)-1,2,4-triazole)6(H2O)6](CF3SO3)6 Spin Crossover Compound
  作者：Yann Garcia、Philippe Guionneau、Georges Bravic、Daniel Chasseau、Judith A. K. Howard、Olivier Kahn、Vadim Ksenofontov、Sergei Reiman、Philipp Gütlich

  DOI：10.1002/1099-0682(200007)2000:7<1531::aid-ejic1531>3.0.co;2-c

  日期：2000.7