3-Benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Base Information

• Chemical Name: 3-Benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• CAS No.: 93073-20-2
• Molecular Formula: C₁₆H₁₂N₄S
• Molecular Weight: 292.364
• DSSTox Substance ID: DTXSID70918744
• Nikkaji Number: J2.667.158B
• Wikidata: Q82891005
• Mol file: 93073-20-2.mol

Synonyms:BRN 4508754;93073-20-2;3-benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 6-phenyl-3-(phenylmethyl)-;6-Phenyl-3-(phenylmethyl)-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole;3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;DTXSID70918744;STK191980;AKOS002743759;AO-365/42612411

Chemical Property of 3-Benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 292.07826757
• Heavy Atom Count: 21
• Complexity: 341

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=CC=C4

Technology Process of 3-Benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

There total 4 articles about 3-Benzyl-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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: 89.0%

benzoyl chloride (98-88-4) + 5-Benzyl-4-amino-3-mercapto-1,2,4-triazole (13373-10-9) → 3-benzyl-6-phenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (93073-20-2)

Guidance literature:

for 0.116667h; microwave irradiation;

DOI:10.1080/00397910802136649

Reference yield:

potassium-3-(phenylacetyl)dithiocarbazate (87239-94-9) → 3-benzyl-6-phenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (93073-20-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 53 percent / H₂NNH₂*H₂O / H₂O / 12 h / Heating

2: 51 percent / POCl₃ / 5 h / Heating

With hydrazine hydrate; trichlorophosphate; In water;

Reference yield:

2-phenylacetylhydrazine (937-39-3) → 3-benzyl-6-phenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (93073-20-2)

Guidance literature:

Multi-step reaction with 3 steps

1: KOH / ethanol / 16 h / Ambient temperature

2: 53 percent / H₂NNH₂*H₂O / H₂O / 12 h / Heating

3: 51 percent / POCl₃ / 5 h / Heating

With potassium hydroxide; hydrazine hydrate; trichlorophosphate; In ethanol; water;

upstream raw materials:

benzoyl chloride

5-Benzyl-4-amino-3-mercapto-1,2,4-triazole

potassium-3-(phenylacetyl)dithiocarbazate

2-phenylacetylhydrazine