5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 122772-20-7
• Molecular Formula: C12H15N3O2S
• Molecular Weight: 265.336
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30351719
• Wikidata: Q82128348
• ChEMBL ID: CHEMBL1489385
• Mol file: 122772-20-7.mol

Synonyms:5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol;122772-20-7;3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione;5-(3,4-dimethoxyphenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;SMR000074506;Oprea1_652314;Oprea1_867083;MLS000096816;SCHEMBL8978521;CHEMBL1489385;DTXSID30351719;HMS2281H03;BBL013342;CCG-22901;MFCD02046335;STK230451;STK877580;AKOS000276224;AKOS000348101;CCG-276200;VS-03767;BB 0243099;CS-0316597;5-(3,4-Dimethoxy-phenyl)-4-ethyl-4H-[1,2,4]tri azole-3-thiol;3-(3,4-DIMETHOXYPHENYL)-4-ETHYL-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONE

Chemical Property of 5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 2.72E-05mmHg at 25°C
• Boiling Point: 357.5°C at 760 mmHg
• Flash Point: 170°C
• PSA: 87.97000
• Density: 1.27g/cm³
• LogP: 2.27090
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 265.08849790
• Heavy Atom Count: 18
• Complexity: 348

Purity/Quality:

98%Min ^*data from raw suppliers

5-(3,4-Dimethoxyphenyl)-4-ethyl-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: CCN1C(=NNC1=S)C2=CC(=C(C=C2)OC)OC

Technology Process of 5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

There total 4 articles about 5-(3,4-dimethoxyphenyl)-4-ethyl-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: 70.0%

C12H17N3O3S (122772-02-5) → 5-(3,4-Dimethoxy-phenyl)-4-ethyl-4H-[1,2,4]triazole-3-thiol (122772-20-7)

Guidance literature:

With sodium hydroxide; Heating;

Reference yield:

ethyl veratrate (3943-77-9) → 5-(3,4-Dimethoxy-phenyl)-4-ethyl-4H-[1,2,4]triazole-3-thiol (122772-20-7)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / ethanol

2: ethanol

3: sodium hydroxide

With hydrazine hydrate; sodium hydroxide; In ethanol;

DOI:10.1016/j.bmc.2013.04.022

Reference yield:

Veratric acid (93-07-2) → 5-(3,4-Dimethoxy-phenyl)-4-ethyl-4H-[1,2,4]triazole-3-thiol (122772-20-7)

Guidance literature:

Multi-step reaction with 4 steps

1: sulfuric acid

2: hydrazine hydrate / ethanol

3: ethanol

4: sodium hydroxide

With sulfuric acid; hydrazine hydrate; sodium hydroxide; In ethanol;

DOI:10.1016/j.bmc.2013.04.022

upstream raw materials:

C₁₂H₁₇N₃O₃S

3,4-dimethoxybenzohydrazide

Veratric acid

ethyl veratrate

Downstream raw materials:

2-[4-ethyl-5-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenylethanone

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