5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

Base Information

• Chemical Name: 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one
• CAS No.: 38359-86-3
• Molecular Formula: C9H9 N3 O S
• Molecular Weight: 207.256
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10352087
• ChEMBL ID: CHEMBL1240755
• Mol file: 38359-86-3.mol

Synonyms:38359-86-3;5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]triazin-4-one;5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4-ol;5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d][1,2,3]triazin-4(3H)-one;SMR000074696;Oprea1_358865;MLS000063188;F1703-0005;CHEMBL1240755;SCHEMBL17950456;BDBM81737;DTXSID10352087;HMS2300I10;BI-86-F3;MFCD02951204;STK774244;STK918175;AKOS000280892;AKOS000530385;CCG-311463;SDCCGMLS-0057545.P002;CS-0234832;EN300-14808;J-516477;Z57674536;F1475-0032;5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d][1,2,3]triazin-4-ol;5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]-1,2,3-triazin-4(1H)-one;8-thia-4,5,6-triazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Chemical Property of 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

Chemical Property:

• Vapor Pressure: 5.91E-09mmHg at 25°C
• Refractive Index: 1.885
• Boiling Point: 456.6°Cat760mmHg
• Flash Point: 229.9°C
• PSA: 87.14000
• Density: 1.75g/cm³
• LogP: 1.67070
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 207.04663309
• Heavy Atom Count: 14
• Complexity: 294

Purity/Quality:

97% ^*data from raw suppliers

8-thia-4,5,6-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N=NNC3=O

Technology Process of 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-one

There total 2 articles about 5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-4(3H)-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: 52.0%

2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide (4815-28-5) → 4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one (38359-86-3)

Guidance literature:

2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide; With hydrogenchloride; In water; acetic acid; at 5 - 20 ℃;

With sodium nitrite; In water; acetic acid; at 0 - 5 ℃;

DOI:10.1016/j.ejmech.2010.05.061

Reference yield:

→ 4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one (38359-86-3)

Guidance literature:

2-Amino-4,5,6,7-tetrahydro-benzo-thiophen-3-carbonsaeureamid, NaNO2/HCl (ue. Diazoverb.)od. NaNO2/H2SO4;

Reference yield: 90.0%

3-chlorophenylboronic acid (63503-60-6) + 4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one (38359-86-3) → 3-N-(3-chlorophenyl)-4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one (1246527-92-3)

Guidance literature:

With copper diacetate; triethylamine; In 1,2-dichloro-ethane; at 20 ℃; for 1.5h;

DOI:10.1016/j.bmcl.2011.11.096

upstream raw materials:

2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

Downstream raw materials:

3-(2-oxo-2-phenyl-ethyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d][1,2,3]triazin-4-one

3-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d][1,2,3]triazin-4-one

3-N-(4-fluorophenyl)-4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one

3-N-(3-chlorophenyl)-4,5-tetramethylene thieno-[2,3-d][1,2,3]-triazin-4(3H)-one