2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione

Base Information

• Chemical Name: 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione
• CAS No.: 222408-90-4
• Molecular Formula: C₁₄H₁₇Cl₂N₃OS
• Molecular Weight: 346.28
• European Community (EC) Number: 606-964-4
• DSSTox Substance ID: DTXSID20904839
• Mol file: 222408-90-4.mol

Synonyms:222408-90-4;2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione;2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-thione;1,2,4-Triazolidine-3-thione, 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-;SCHEMBL19779646;DTXSID20904839;EC 606-964-4

Chemical Property of 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Density: 1.44 at 20℃
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 345.0469387
• Heavy Atom Count: 21
• Complexity: 421

Purity/Quality:

99.9% ^*data from raw suppliers

2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)NCN3)O)Cl
• Uses: 2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazolidine-3-thione, is a derivative of Prothioconazole (P838830), an antifungal metabolite used in agricultural fungicides and herbicides.

Technology Process of 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione

There total 18 articles about 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2,4-triazolidine-3-thione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.6%

[2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine (222408-91-5) → [2-(1-chlorocyclopropyl-1-yl)-1-(2-chlorophenyl)-2-hydroxy-3-propane]-(1,2,4-triazolidine-3-thiol-1-yl) (222408-90-4)

Guidance literature:

[2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine; With formaldehyd; In water; toluene; at 20 ℃; for 0.5h; Under N₂;

With sodium hydrogen sulfate; sodium thiocyanide; at 20 ℃; for 2h;

Reference yield: 98.45%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + [2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine (222408-91-5) + thiocyanic acid (463-56-9) → [2-(1-chlorocyclopropyl-1-yl)-1-(2-chlorophenyl)-2-hydroxy-3-propane]-(1,2,4-triazolidine-3-thiol-1-yl) (222408-90-4)

Guidance literature:

formaldehyd; [2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine; With sodium methylate; In water; toluene; at 0 ℃;

thiocyanic acid; With sulfuric acid; In water; toluene; at 0 - 35 ℃; for 0.0166667h; under 3000.3 Torr; Solvent; Reagent/catalyst; Pressure;

Reference yield: 98.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + [2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine (222408-91-5) + sodium thiocyanide (540-72-7) → [2-(1-chlorocyclopropyl-1-yl)-1-(2-chlorophenyl)-2-hydroxy-3-propane]-(1,2,4-triazolidine-3-thiol-1-yl) (222408-90-4)

Guidance literature:

formaldehyd; [2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine; In acetonitrile; at 15 - 25 ℃; for 0.833333h;

sodium thiocyanide; With acetic acid; In acetonitrile; at 10 - 15 ℃; for 3.16667h; Temperature; Solvent; Reagent/catalyst;

upstream raw materials:

[2-(1-chloro-cycloprop-1-yl)-3-(2-chlorophenyl)-2-hydroxy]-propyl-1-hydrazine

formaldehyd

sodium thiocyanide

ammonium thiocyanate

Downstream raw materials:

prothioconazole

2?[(2RS)?2?(1?chlorocyclopropyl)?3?(2?chlorophenyl)?2?hydroxypropyl]?2H?1,2,4?triazole?3(4H)?thione

Refernces

• 1、 -. "Preparation method of prothioconazole intermediate". Paragraph 0052; 0057. . Retrieved 2021/11/21.
• 2、 -. "Synthetic method of prothioconazole intermediate". Paragraph 0028; 0046-0080. . Retrieved 2020/11/23.