6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one

Base Information

• Chemical Name: 6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one
• CAS No.: 27161-64-4
• Molecular Formula: C9H8 N4 O S
• Molecular Weight: 220.255
• Hs Code.: 2933699090
• DSSTox Substance ID: DTXSID20351925
• Mol file: 27161-64-4.mol

Synonyms:27161-64-4;6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one;6-(2-Amino-phenyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one;6-(2-Aminophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one;6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one;6-(2-aminophenyl)-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one;6-(2-aminophenyl)-3-sulfanyl-1,2,4-triazin-5(4H)-one;ChemDiv1_019294;ChemDiv1_023953;Oprea1_689876;Oprea1_797711;Oprea1_805683;CBDivE_005310;6-(2-aminophenyl)-3-sulfanyl-1,2,4-triazin-5-ol;SCHEMBL2430238;HMS641M22;HMS655A17;DTXSID20351925;MFCD00636512;STK409521;STK868222;STL037661;AKOS000115853;AKOS000595523;AKOS003623166;SB73352;LS-06815;CS-0269527;EU-0000662;FT-0743063;EN300-03049;AH-034/32860018;SR-01000466758;6-(2-Aminophenyl)-3-mercapto-1,2,4-triazin-5-ol;6-(2-aminophenyl)-5-oxo-1,2,4-triazine-3-thione;SR-01000466758-1;Z56769175;6-(2'-aminophenyl)-5-hydroxy-1,2,4-triazine-3-thiol;6-(2-aminophenyl)-3-sulfanyl-2,5-dihydro-1,2,4-triazin-5-one;1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-(2-aminophenyl)-3-thioxo-;1,2,4-Triazin-5(4H)-one, 2,3-dihydro-6-(2-aminophenyl)-3-thioxo-;6-(2-Aminophenyl)-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one;6-(2-Aminophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one #

Chemical Property of 6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one

Chemical Property:

• Vapor Pressure: 6.69E-10mmHg at 25°C
• Boiling Point: 481.6°Cat760mmHg
• Flash Point: 245.1°C
• PSA: 119.65000
• Density: 1.6g/cm³
• LogP: 1.65790
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.04188206
• Heavy Atom Count: 15
• Complexity: 328

Purity/Quality:

99% ^*data from raw suppliers

6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NNC(=S)NC2=O)N

Technology Process of 6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one

There total 6 articles about 6-(2-aminophenyl)-3-mercapto-1,2,4-triazin-5(4H)-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: 69.4%

thiosemicarbazone of 1-acetylisatinic acid (10023-40-2) → 6-(2’-aminophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (27161-64-4)

Guidance literature:

With potassium hydroxide; In water; for 0.5h; Heating;

Reference yield:

indole-2,3-dione (91-56-5,1186480-61-4,84788-92-1) + thiosemicarbazide (79-19-6) → 6-(2’-aminophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (27161-64-4)

Guidance literature:

With potassium hydroxide; Multistep reaction; 1.) H₂O, reflux, 2.) H₂O, reflux, 30 min;

Reference yield:

hydroxyimino-N-phenylacetamide (42366-35-8,1769-41-1) → 6-(2’-aminophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (27161-64-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / 0.75 h / 60 - 80 °C

2: potassium hydroxide / water / 1 h / 115 °C

With sulfuric acid; potassium hydroxide; In water;

DOI:10.1002/cmdc.201200136

upstream raw materials:

thiosemicarbazone of 1-acetylisatinic acid

indole-2,3-dione

thiosemicarbazide

hydroxyimino-N-phenylacetamide

Downstream raw materials:

3-thioxo-6-(2-trifluoroacetamidophenyl)-1,2,4-triazin-5(2H,4H)one

6-(2-aminophenyl)-3-methylthio-3,4-dihydro-1,2,4-triazin-5(2H)-one

6-(2-amino-phenyl)-3-butylsulfanyl-2⁽⁴⁾H-[1,2,4]triazin-5-one

C₁₆H₁₄N₄OS

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