Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one

Base Information

• Chemical Name: Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one
• CAS No.: 41814-44-2
• Molecular Formula: C8H5N3OS
• Molecular Weight: 191.2098
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID30555674
• Wikidata: Q82437077
• Mol file: 41814-44-2.mol

Synonyms:41814-44-2;Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one;2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-one;SCHEMBL11741753;DTXSID30555674;RZPKDNCGEMIECC-UHFFFAOYSA-N;s-Triazolo(3,4-b)benzothiazol-3-ol;AKOS022173288;A849602;[1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ol;[1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3(2H)-one

Chemical Property of Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one

Chemical Property:

• Refractive Index: 1.908
• PSA: 78.66000
• Density: 1.77g/cm³
• LogP: 1.64960
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 191.01533297
• Heavy Atom Count: 13
• Complexity: 291

Purity/Quality:

98% ^*data from raw suppliers

Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N3C(=O)NN=C3S2

Technology Process of Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-one

There total 6 articles about Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3(2H)-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: 50.0%

chloroformic acid ethyl ester (541-41-3) + 1,3-benzothiazol-2-ylhydrazine (615-21-4) → 1,2,4-triazolo<4,3-b>benzothiazol-3(2H)-one (41814-44-2)

Guidance literature:

In ethanol; for 4h; Heating;

DOI:10.1246/bcsj.61.1339

Reference yield:

1,3-benzothiazol-2-ylhydrazine (615-21-4) → s-triazolo(3,4-b)benzothiazol-3-ol (41814-44-2)

Guidance literature:

With urea;

Reference yield:

1,3-benzothiazol-2-ylhydrazine (615-21-4) → 1,2,4-triazolo<4,3-b>benzothiazol-3(2H)-one (41814-44-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate; Triethoxysilane / N,N-dimethyl-formamide / 24 h / 140 °C / 760.05 Torr / Schlenk technique; Sealed tube

2: N,N-dimethyl-formamide / 24 h / 140 °C / Schlenk technique; Sealed tube

With Triethoxysilane; potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1002/adsc.201700869

upstream raw materials:

phenyl isocyanate

1,3-benzothiazol-2-ylhydrazine

chloroformic acid ethyl ester

C₈H₇N₃OS

Refernces

• 1、 Badr, M. Z. A.,Mahmoud, A. M.,Mahgoub, S. A.,Hozien, Z. A.. "Condensation and Cyclization of 2-Hydrazinobenzimidazole, -benzoxazole, and -benzothiazole". . p. 1339 - 1344. Retrieved 2007/10/02.