Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate

Base Information

• Chemical Name: Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate
• CAS No.: 24127-59-1
• Molecular Formula: C5H7N3O2S
• Molecular Weight: 173.195
• DSSTox Substance ID: DTXSID001260720
• Mol file: 24127-59-1.mol

Synonyms:Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate;24127-59-1;methyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate;(4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid Methyl ester;DTXSID001260720;MFCD11173929;AKOS001574243;AKOS008905478;DS-19869;CS-0162879;C74236;Methyl 2-(1H-1,2,4-triazol-5-ylthio)acetate;Methyl2-((1H-1,2,4-triazol-5-yl)thio)acetate;methyl 2-(4H-1,2,4-triazol-3-ylsulfanyl)acetate;METHYL 2-(1H-1,2,4-TRIAZOL-3-YLSULFANYL)ACETATE

Chemical Property of Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate

Chemical Property:

• Melting Point: 119-121 °C(Solv: hexane (110-54-3); benzene (71-43-2))
• Boiling Point: 344.3±44.0 °C(Predicted)
• PKA: 8.62±0.20(Predicted)
• PSA: 93.17000
• Density: 1.41±0.1 g/cm3(Predicted)
• LogP: 0.06980
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 173.02589765
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

Methyl2-((1H-1,2,4-triazol-5-yl)thio)acetate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CSC1=NC=NN1

Technology Process of Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate

There total 6 articles about Methyl 2-((1H-1,2,4-triazol-5-yl)thio)acetate 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: 89.6%

((4-methyl-4H-1,2,4-triazol-3-yl)thio)acetic acid methyl ester → methyl 2-(4H-1,2,4-triazole-3-mercapto)acetate (24127-59-1)

Guidance literature:

With nornicotine; In methanol; at 30 ℃; for 2h; Temperature; Reagent/catalyst;

Reference yield: 82.0%

bromoacetic acid methyl ester (96-32-2) + 3-mercapto-1,2,4-triazole (3179-31-5) → methyl 2-(4H-1,2,4-triazole-3-mercapto)acetate (24127-59-1)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 60 ℃; for 1h;

Reference yield: 81.0%

potassium 5-mercapto-1,3,4-triazole (39751-89-8) → (1H-1,2,4-triazol-3-yl-sulfanyl)acetic acid methyl ester (24127-59-1)

Guidance literature:

In water; at 20 ℃; for 24h; regioselective reaction;

DOI:10.1002/hc.20565

upstream raw materials:

bromoacetic acid methyl ester

3-mercapto-1,2,4-triazole

1H-1,2,4-triazole-5-thiol

1H-[1,2,4]triazole-3-thiol

Downstream raw materials:

2-((4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazole-3-yl)thio)acetic acid methyl ester

(2H-[1,2,4]-triazol-3-ylsulfanyl)-acetic acid

[1-(4-chlorophenylcarbamoyl)-1H-1,2,4-triazol-3-ylsulfanyl]acetic acid methyl ester

(1-phenylcarbamoyl-1H-1,2,4-triazol-3-ylsulfanyl)acetic acid methyl ester