4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Base Information

• Chemical Name: 4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS No.: 4809-04-5
• Molecular Formula: C17H21N7S
• Molecular Weight: 294.307
• DSSTox Substance ID: DTXSID20362758
• Mol file: 4809-04-5.mol

Synonyms:4809-04-5;MLS003128491;DTXSID20362758;SMR001836532;4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property:

• Vapor Pressure: 4.94E-12mmHg at 25°C
• Boiling Point: 547.3°Cat760mmHg
• Flash Point: 284.8°C
• Density: 1.3g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 355.15791487
• Heavy Atom Count: 25
• Complexity: 523

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC=C(C=C1)C=NN2C(=NNC2=S)C3=NNC(=C3)C

Technology Process of 4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

There total 9 articles about 4-({[4-(Diethylamino)phenyl]methylidene}amino)-5-(5-methyl-1H-pyrazol-3-yl)-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: 85.0%

n-benzoylpyrrolidine (3389-54-6) + ethyl 2-diazo-3-oxo-3-phenylpropanoate (28383-65-5) → 1-oxo-3-phenyl-1H-isochromene-4-carboxylic acid ethyl ester (4809-04-5)

Guidance literature:

With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; acetic anhydride; acetic acid; In 1,2-dichloro-ethane; at 60 ℃; for 12h; Inert atmosphere; Schlenk technique;

DOI:10.1039/c4cc09314c

Reference yield: 79.0%

ethyl 2-diazo-3-oxo-3-phenylpropanoate (28383-65-5) + tert-butyl benzoylimidocarboxylate (88000-67-3) → 1-oxo-3-phenyl-1H-isochromene-4-carboxylic acid ethyl ester (4809-04-5)

Guidance literature:

With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; caesium carbonate; In acetonitrile; at 60 ℃; for 0.5h;

DOI:10.3390/molecules24050937

Reference yield: 55.0%

2-Iodobenzoic acid (88-67-5) + ethyl 3-oxo-3-phenylpropionate (94-02-0) → 1-oxo-3-phenyl-1H-isochromene-4-carboxylic acid ethyl ester (4809-04-5)

Guidance literature:

With caesium carbonate; In acetonitrile; at 100 ℃;

DOI:10.1016/j.tet.2012.04.111

upstream raw materials:

2-Iodobenzoic acid

ethyl 3-oxo-3-phenylpropionate

n-benzoylpyrrolidine

ethyl 2-diazo-3-oxo-3-phenylpropanoate