4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Base Information

• Chemical Name: 4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS No.: 125866-63-9
• Molecular Formula: C₁₇H₁₅ClN₄O₂S
• Molecular Weight: 374.851
• DSSTox Substance ID: DTXSID601114357
• Mol file: 125866-63-9.mol

Synonyms:DTXSID601114357;125866-63-9;4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 374.0604246
• Heavy Atom Count: 25
• Complexity: 537

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=NNC(=S)N2N=CC3=CC=C(C=C3)Cl)OC

Technology Process of 4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

There total 1 articles about 4-[[(4-Chlorophenyl)methylene]amino]-5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-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: 98.0%

4-amino-5-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazole-3-thiol (125866-62-8) + 4-chlorobenzaldehyde (104-88-1) → 4-{[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-amino}-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol (125866-63-9)

Guidance literature:

In acetic acid; for 0.25h; Heating;

DOI:10.1007/BF00809535

Reference yield: 92.0%

4-{[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-amino}-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol (125866-63-9) → 6-(4-Chloro-phenyl)-3-(3,4-dimethoxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (125866-74-2)

Guidance literature:

With nitrobenzene; Heating;

DOI:10.1007/BF00809535

upstream raw materials:

4-amino-5-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazole-3-thiol

4-chlorobenzaldehyde

Downstream raw materials:

6-(4-Chloro-phenyl)-3-(3,4-dimethoxy-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole