4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
• CAS No.: 187795-50-2
• Molecular Formula: C9H9N3S2
• Molecular Weight: 223.323
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10351651
• Wikidata: Q82128221
• ChEMBL ID: CHEMBL2376520
• Mol file: 187795-50-2.mol

Synonyms:187795-50-2;4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol;4-prop-2-enyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione;4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol;4-allyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol;4-Allyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol;4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;CHEMBL2376520;DTXSID10351651;BBL015236;MFCD03032535;STK026529;STK678194;AKOS000268469;AKOS001727992;VS-04860;CS-0308195;EN300-110617;4-Allyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol;Z1269154383;4-(PROP-2-EN-1-YL)-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONE

Chemical Property of 4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000625mmHg at 25°C
• Boiling Point: 309.8°C at 760 mmHg
• PKA: 7.94±0.20(Predicted)
• Flash Point: 141.2°C
• PSA: 97.75000
• Density: 1.37g/cm³
• LogP: 2.48130
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.02378965
• Heavy Atom Count: 14
• Complexity: 288

Purity/Quality:

98%min ^*data from raw suppliers

4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCN1C(=NNC1=S)C2=CC=CS2

Technology Process of 4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

There total 2 articles about 4-allyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol 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: 75.0%

4-allyl-1-(thiophene-2-carbonyl)-thiosemicarbazide → 4-allyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (187795-50-2)

Guidance literature:

With ethanol; potassium hydroxide; for 3h; Reflux;

DOI:10.1016/j.ejmech.2013.02.025

Reference yield:

2-thienylhydrazide (2361-27-5) → 4-allyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (187795-50-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / Reflux

2: ethanol; potassium hydroxide / 3 h / Reflux

With ethanol; potassium hydroxide;

DOI:10.1016/j.ejmech.2013.02.025

Reference yield: 71.0%

C29H26ClN3NiO3 + 4-allyl-5-(thien-2-yl)-4H-3-mercapto-1,2,4-triazole (187795-50-2) → C38H35ClN6NiO3S2

Guidance literature:

With potassium carbonate; In acetonitrile; at 40 - 50 ℃; for 12h; diastereoselective reaction;

DOI:10.5560/ZNB.2014-3221

upstream raw materials:

2-thienylhydrazide

Downstream raw materials:

4-allyl-2-[(4-methylpiperidin-1-yl)methyl]-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

4-allyl-2-[(4-phenylpiperazin-1-yl)methyl]-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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