s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)-

Base Information

• Chemical Name: s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)-
• CAS No.: 68869-44-3
• Molecular Formula: C22H19N3OS
• Molecular Weight: 373.4708
• DSSTox Substance ID: DTXSID10218952
• Wikidata: Q83095863
• ChEMBL ID: CHEMBL498823
• Mol file: 68869-44-3.mol

Synonyms:s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)-;5-(4-Biphenylyloxymethyl)-1-(o-tolyl)-s-triazole-2-thiol;68869-44-3;5-(4-Biphenoxymethyl)-1-(2-methylphenyl)-1H-1,2,4-triazole-2-thiol;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((1,1'-biphenyl-4-yloxy)methyl)-4-(2-methylphenyl)-;CHEMBL498823;DTXSID10218952;LS-156127

Chemical Property of s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)-

Chemical Property:

• Vapor Pressure: 2.84E-11mmHg at 25°C
• Boiling Point: 528.9°Cat760mmHg
• Flash Point: 273.7°C
• PSA: 78.74000
• Density: 1.21g/cm³
• LogP: 5.11040
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 373.12488341
• Heavy Atom Count: 27
• Complexity: 538

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1N2C(=NNC2=S)COC3=CC=C(C=C3)C4=CC=CC=C4

Technology Process of s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)-

There total 3 articles about s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-(o-tolyl)- 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: 72.0%

N1-[2-(biphenyl-4-yloxy)ethanoyl]-N4-(2-methylphenyl)-thiosemicarbazide (126006-76-6) → 5-[(biphenyl-4-yloxy)methyl]4-(2-methylphenyl)-3-mercapto-(4H)-1,2,4-triazole (68869-44-3)

Guidance literature:

With triethylamine; In ethanol; Reflux;

DOI:10.1002/ardp.201100128

Reference yield:

4-Phenylphenol (92-69-3) → 5-[(biphenyl-4-yloxy)methyl]4-(2-methylphenyl)-3-mercapto-(4H)-1,2,4-triazole (68869-44-3)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / acetone / Reflux

2: hydrazine hydrate / 4 h / Reflux

3: ethanol / Reflux

4: triethylamine / ethanol / Reflux

With potassium carbonate; hydrazine hydrate; triethylamine; In ethanol; acetone;

DOI:10.1002/ardp.201100128

Reference yield:

ethyl 2-(biphenyl-4-yloxy)acetate (54334-74-6) → 5-[(biphenyl-4-yloxy)methyl]4-(2-methylphenyl)-3-mercapto-(4H)-1,2,4-triazole (68869-44-3)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / 4 h / Reflux

2: ethanol / Reflux

3: triethylamine / ethanol / Reflux

With hydrazine hydrate; triethylamine; In ethanol;

DOI:10.1002/ardp.201100128

upstream raw materials:

N₁-[2-(biphenyl-4-yloxy)ethanoyl]-N₄-(2-methylphenyl)-thiosemicarbazide

4-Phenylphenol

ethyl 2-(biphenyl-4-yloxy)acetate

Downstream raw materials:

5-[(4-biphenyloxy)methyl]-4-(2-methylphenyl)-2-(morpholinomethyl)-2H-1,2,4-triazole-3(4H)-thione

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