1-[4-(2-Chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Base Information

• Chemical Name: 1-[4-(2-Chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• CAS No.: 5925-72-4
• Molecular Formula: C30H29ClN6O5S
• Molecular Weight: 182.243
• DSSTox Substance ID: DTXSID00411955
• Mol file: 5925-72-4.mol

Synonyms:5925-72-4;1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone;DTXSID00411955

Chemical Property of 1-[4-(2-Chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Chemical Property:

• Vapor Pressure: 6.31E-29mmHg at 25°C
• Boiling Point: 846.6°Cat760mmHg
• Flash Point: 465.8°C
• PSA: 151.68000
• Density: 1.4g/cm³
• LogP: 5.67710
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 620.1608669
• Heavy Atom Count: 43
• Complexity: 975

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CN(CCN1C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C(=O)CSC3=NN=C(N3C4=CC=C(C=C4)OC)C5=CC=C(C=C5)C

Technology Process of 1-[4-(2-Chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

There total 17 articles about 1-[4-(2-Chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone 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: 99.0%

N-(4-methoxy-thiobenzoyl)-morpholine (6392-01-4) + dimethyl sulfate (77-78-1) → methyl (4-methoxyphenyl)methanethionate (5925-72-4)

Guidance literature:

In water; for 0.0111111h; microwave irradiation;

DOI:10.1007/s00706-003-0087-0

Reference yield: 98.0%

N-(4-methoxy-thiobenzoyl)-morpholine (6392-01-4) + methyl iodide (74-88-4) → methyl (4-methoxyphenyl)methanethionate (5925-72-4)

Guidance literature:

In water; for 5h; sonification;

DOI:10.1007/s00706-003-0087-0

Reference yield: 83.0%

1-bromo-4-methoxy-benzene (104-92-7) + ethylthioacetic acid methyl ester (2432-51-1) + carbon monoxide (201230-82-2) → methyl (4-methoxyphenyl)methanethionate (5925-72-4)

Guidance literature:

With potassium tert-butylate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; palladium dichloride; In 5,5-dimethyl-1,3-cyclohexadiene; at 130 ℃; for 16h; under 15001.5 Torr;

DOI:10.1039/c9sc05532k

upstream raw materials:

trichloromethyl methyl sulfide

methoxybenzene

methyl thiocyanate

4-methoxy-benzaldehyde

Downstream raw materials:

1,3-bis(4'-methoxyphenyl)propane-1,3-dione

4-methoxybenzoic acid

1-(4-Methoxy-phenyl)-2,2,2-tris-methylsulfanyl-ethanone

2,2-di(methylthio)-1-(4-methoxyphenyl)-1-ethanone