4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 69198-37-4
• Molecular Formula: C13H15N3OS
• Molecular Weight: 261.3427
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50358624
• Wikidata: Q82139331
• Mol file: 69198-37-4.mol

Synonyms:4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol;69198-37-4;4-Allyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazole-3-thiol;3-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione;4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl hydrosulfide;5-(4-methoxybenzyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol;Oprea1_094489;DTXSID50358624;BBL008706;MFCD03945806;STK132013;AKOS000283420;VS-01975;BB 0217468;CS-0317320;EC-000.1663;5-[(4-Methoxyphenyl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-[(4-methoxyphenyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Chemical Property of 4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 1.03E-05mmHg at 25°C
• Refractive Index: 1.609
• Boiling Point: 371.4°C at 760 mmHg
• Flash Point: 178.4°C
• PSA: 78.74000
• Density: 1.19g/cm³
• LogP: 2.35220
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 261.09358328
• Heavy Atom Count: 18
• Complexity: 348

Purity/Quality:

98%min ^*data from raw suppliers

4-Allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CC2=NNC(=S)N2CC=C

Technology Process of 4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol

There total 2 articles about 4-allyl-5-(4-methoxybenzyl)-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:

C13H17N3O2S (69198-16-9) → 5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazole-3-thiol (69198-37-4)

Guidance literature:

With potassium hydroxide; In water; for 2h; Reflux;

DOI:10.1134/S1070428014050194

Reference yield:

→ 5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazole-3-thiol (69198-37-4)

Guidance literature:

Entspr. Thiosemicarbazid VI, wss. KOH;

DOI:10.1007/BF00772640

Reference yield: 88.0%

chloroacetic acid (79-11-8) + 5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazole-3-thiol (69198-37-4) → 2-[5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazol-3-ylsulfanyl]acetic acid (1420794-26-8)

Guidance literature:

5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazole-3-thiol; With potassium hydroxide; In ethanol; Reflux;

chloroacetic acid; In ethanol; Reflux;

DOI:10.1134/S1070428014050194

upstream raw materials:

C₁₃H₁₇N₃O₂S

Downstream raw materials:

2-[5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazol-3-ylsulfanyl]acetamide

2-[5-(4-methoxybenzyl)-4-allyl-4H-1,2,4-triazol-3-ylsulfanyl]acetic acid

3-(4-methoxybenzyl)-4-allyl-1-morpholinomethyl-1H-1,2,4-triazole-5(4H)-thione

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