5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol

Base Information

• Chemical Name: 5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol
• CAS No.: 63031-39-0
• Molecular Formula: C17H15 N3 S
• Molecular Weight: 293.392
• Hs Code.: 2933699090
• DSSTox Substance ID: DTXSID70368341
• Wikidata: Q82154802
• ChEMBL ID: CHEMBL1313789
• Mol file: 63031-39-0.mol

Synonyms:63031-39-0;5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol;5,6-Di-p-tolyl-1,2,4-triazine-3-thiol;5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione;bis(4-methylphenyl)-1,2,4-triazine-3-thiol;5,6-bis(4-methylphenyl)-1,2,4-triazin-3-ylhydrosulfide;MLS001166126;CHEMBL1313789;SCHEMBL11713010;DTXSID70368341;HMS2885F14;AKOS000116309;AKOS030240160;SB73484;SMR000550342;CS-0219216;EN300-03445;AB00714274-01;5X-0829;Z56853754

Chemical Property of 5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol

Chemical Property:

• Vapor Pressure: 2.87E-07mmHg at 25°C
• Boiling Point: 420.2°Cat760mmHg
• PKA: 9.55±0.60(Predicted)
• Flash Point: 207.9°C
• PSA: 77.47000
• Density: 1.21g/cm³
• LogP: 4.11110
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 293.09866866
• Heavy Atom Count: 21
• Complexity: 453

Purity/Quality:

99% ^*data from raw suppliers

5,6-Bis(4-methylphenyl)-1,2,4-triazin-3-ylhydrosulfide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NC(=S)NN=C2C3=CC=C(C=C3)C

Technology Process of 5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol

There total 5 articles about 5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol 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: 88.0%

1,2-di(4-methylphenyl)-1,2-ethanedione (3457-48-5) + thiosemicarbazide (79-19-6) → 5,6-di-p-tolyl-1,2,4-triazine-3-thiol (63031-39-0)

Guidance literature:

With hydrogenchloride; In ethanol; water; at 120 ℃; for 0.166667h; Solvent; Microwave irradiation;

DOI:10.1007/s00044-013-0843-6

Reference yield:

1,2-di(4-methylphenyl)-1,2-ethanedione (3457-48-5) + thiosemicarbazide (79-19-6) → 5,6-bis-p-tolyl-2H-[1,2,4]triazine-3-thione (63031-39-0)

Guidance literature:

With acetic acid;

DOI:10.1002/ardp.19552881006

Reference yield:

4,4'-dimethylbenzoin (1218-89-9) → 5,6-di-p-tolyl-1,2,4-triazine-3-thiol (63031-39-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium dichromate; acetic acid / 12 h / 20 °C

2: potassium dichromate; acetic acid / 1,4-dioxane; water / Reflux

With potassium dichromate; acetic acid; In 1,4-dioxane; water;

DOI:10.2174/1570180815666180727114216

upstream raw materials:

1,2-di(4-methylphenyl)-1,2-ethanedione

thiosemicarbazide

4,4'-dimethylbenzoin

4-methyl-benzaldehyde

Downstream raw materials:

3-methylmercapto-5,6-bis(4-methylphenyl)-1,2,4-triazine

3-((pyridin-4-ylmethyl)thio)-5,6-di-p-tolyl-1,2,4-triazine

3-((pyridin-3-ylmethyl)thio)-5,6-di-p-tolyl-1,2,4-triazine

3-methoxy-5,6-ditolyl-1,2,4-triazine

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