1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)-

Base Information

• Chemical Name: 1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)-
• CAS No.: 67642-94-8
• Molecular Formula: C10H8ClN3S
• Molecular Weight: 237.7086
• DSSTox Substance ID: DTXSID80217957
• Nikkaji Number: J90.972F
• Wikidata: Q83094682

Synonyms:67642-94-8;1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)-;BRN 0517627;as-Triazine, 5-(p-chlorophenyl)-3-(methylthio)-;5-(4-chlorophenyl)-3-methylsulfanyl-1,2,4-triazine;5-(p-Chlorophenyl)-3-(methylthio)-as-triazine;5-(p-Chlorophenyl)-3-methylthio-1,2,4-triazine;Maybridge4_000261;SCHEMBL11336014;DTXSID80217957;HMS1521L19;CCG-48960;IDI1_030843;LS-155200;SR-01000638453-1;BRD-K05070884-001-01-2;BRD-K05070884-001-02-0

Chemical Property of 1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)-

Chemical Property:

• Vapor Pressure: 2.52E-07mmHg at 25°C
• Boiling Point: 433.8°Cat760mmHg
• Flash Point: 216.2°C
• PSA: 63.97000
• Density: 1.39g/cm³
• LogP: 2.91390
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.0127461
• Heavy Atom Count: 15
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CSC1=NC(=CN=N1)C2=CC=C(C=C2)Cl

Technology Process of 1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)-

There total 5 articles about 1,2,4-Triazine, 5-(4-chlorophenyl)-3-(methylthio)- 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%

(4-chlorophenyl)acetaldehyde (4251-65-4) + 3,6-dimethylthio-1,2,4,5-tetrazine (1672-34-0) → 5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine (67642-94-8)

Guidance literature:

With pyrrolidine; 1,1,1,3',3',3'-hexafluoro-propanol; at 25 ℃;

DOI:10.1021/jacs.0c09775

Reference yield: 93.0%

S-methyl isothiosemicarbazide hydroiodide (35600-34-1) + 4-chlorophenylglyoxal (4998-15-6) → 5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine (67642-94-8)

Guidance literature:

DOI:10.1016/S0040-4039(00)85497-0

Reference yield: 92.5%

S-methylisothiosemicarbazide hydroiodide (35600-34-1) + 2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate → 5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine (67642-94-8)

Guidance literature:

With sodium hydrogencarbonate; In ethanol; at 0 ℃; for 4h;

DOI:10.1016/S0040-4020(01)87690-0

upstream raw materials:

S-methylisothiosemicarbazide hydroiodide

S-methyl isothiosemicarbazide hydroiodide

4-chlorophenylglyoxal

S-methylisothiosemicarbazide hydriodide

Downstream raw materials:

3-hydrazino-5-(4'-chlorophenyl)-1,2,4-triazine

7-(4-chloro-phenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine

6-bromo-7-(4-chlorophenyl)-2,3-dihydropyrano<2,3-b>pyridine

5-bromo-6-(4-chlorphenyl)-2,3-dihydropyrrolo<2,3-b>pyridine

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