1-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one

Base Information

• Chemical Name: 1-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one
• CAS No.: 111992-18-8
• Molecular Formula: C10H8Cl2F2N4O
• Molecular Weight: 309.103
• DSSTox Substance ID: DTXSID701119267
• Nikkaji Number: J712.375B
• Mol file: 111992-18-8.mol

Synonyms:111992-18-8;1-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one;Step 6 (5-amine);2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one;2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one;SCHEMBL3195403;DTXSID701119267;1-(2,4-Dichloro-5-aminophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one;1-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl -1,2,4-triazol-5(1H)-one;1-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl-1,2,4-triazol -5(1H)-one;1-(5-amino-2,4-dichlorophenyl)-4,5-dihydro-4-difluoromethyl-3-methyl-1,2,4-triazol-5(1H)-one;1-(5-amino-2,4-dichlorophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one

Chemical Property of 1-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one

Chemical Property:

• PSA: 65.84000
• LogP: 3.20770
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 308.0043226
• Heavy Atom Count: 19
• Complexity: 409

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)N)Cl)Cl

Technology Process of 1-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one

There total 14 articles about 1-(5-Amino-2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-1h-1,2,4-triazol-5(4h)-one 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: 94.5%

4,5-dihydro-3-methyl-4-difluoromethyl-1-(2,4-dichloro-5-nitrophenyl)-1,2,4-triazole-5(1H)-one (111992-17-7) → 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one (111992-18-8)

Guidance literature:

With iron; ammonium chloride; In ethanol; water; for 4h; Reflux;

DOI:10.1016/j.bmc.2013.03.056

Reference yield: 92.0%

2-(5-azido-2,4-dichlorobenzene)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one → 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one (111992-18-8)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In methanol; for 10h; under 760.051 Torr; Reagent/catalyst; Solvent; Pressure;

Reference yield:

4,5-dihydro-3-methyl-4-difluoromethyl-1-(2,4-dichlorophenyl)-1,2,4-triazol-5(1H)-one (111992-16-6) → 2-(5-amino-2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one (111992-18-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid; nitric acid / 25 °C

2: ammonium chloride; iron / water; ethanol / 4 h / Reflux

With sulfuric acid; nitric acid; iron; ammonium chloride; In ethanol; water;

DOI:10.1016/j.bmc.2013.03.056

upstream raw materials:

4,5-dihydro-3-methyl-4-difluoromethyl-1-(2,4-dichloro-5-nitrophenyl)-1,2,4-triazole-5(1H)-one

2,4-Dichloroaniline

4,5-dihydro-1-(2,4-dichlorophenyl)-3-methyl-1,2,4-triazol-5(1H)-one

4,5-dihydro-3-methyl-4-difluoromethyl-1-(2,4-dichlorophenyl)-1,2,4-triazol-5(1H)-one

Downstream raw materials:

2-chloro-3-[2,4-dichloro-5-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl]propionic acid

C₁₈H₁₀Cl₂F₂N₄O₃

C₁₈H₁₄Cl₂F₂N₄O₃

C₁₇H₁₂Cl₃F₂N₅O₂