5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 5741-13-9
• Molecular Formula: C18H23 N O2
• Molecular Weight: 323.8409
• DSSTox Substance ID: DTXSID20972896
• Wikidata: Q82956730
• ChEMBL ID: CHEMBL1517333

Synonyms:5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol;328556-86-1;3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione;5-[(4-Chlorophenoxy)methyl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol;5741-13-9;SMR000116020;C15H18ClN3OS;Oprea1_254411;Oprea1_541494;MLS000525546;CHEMBL1517333;DTXSID20972896;HMS2500A14;5-(4-Chloro-phenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol;AKOS000581518;CS-0222407;EN300-111056;AB00095432-01;SR-01000418113;SR-01000418113-1;5-(4-Chlorophenoxymethyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol;5-[(4-chlorophenoxy)methyl]-4-cyclohexyl-4H-1,2,4-triazol-3-yl hydrosulfide

Chemical Property of 5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 7.45E-08mmHg at 25°C
• Boiling Point: 437.5°C at 760 mmHg
• Flash Point: 218.4°C
• Density: 1.38g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.0859111
• Heavy Atom Count: 21
• Complexity: 404

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)N2C(=NNC2=S)COC3=CC=C(C=C3)Cl

Technology Process of 5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

There total 4 articles about 5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol 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: 69.0%

2,3-epoxy-1-(4-phenylphenoxy)propane (4698-96-8) + isopropylamine (75-31-0) → 1-([1,1'-biphenyl]-4-yloxy)-3-(isopropylamino)propan-2-ol (5741-13-9)

Guidance literature:

In isopropyl alcohol; for 5h; Inert atmosphere; Reflux;

DOI:10.1016/j.bmc.2020.115404

Reference yield:

4-Phenylphenol (92-69-3) → 1-([1,1'-biphenyl]-4-yloxy)-3-(isopropylamino)propan-2-ol (5741-13-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / dimethyl sulfoxide; water / 0.17 h / 20 °C

1.2: 2.16 h / 20 °C

2.1: isopropyl alcohol / 5 h / Inert atmosphere; Reflux

With sodium hydroxide; In water; dimethyl sulfoxide; isopropyl alcohol;

DOI:10.1016/j.bmc.2020.115404

Reference yield:

4-Phenylphenol (92-69-3) + isopropylamine (75-31-0) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 1-([1,1'-biphenyl]-4-yloxy)-3-(isopropylamino)propan-2-ol (5741-13-9)

Guidance literature:

Multistep reaction; (i) NaH, DMF, (ii) /BRN= 79785/, (iii) /BRN= 605259/, MeOH;

DOI:10.1021/jm00200a008

upstream raw materials:

2,3-epoxy-1-(4-phenylphenoxy)propane

isopropylamine

4-Phenylphenol

epichlorohydrin

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