5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 90429-14-4
• Molecular Formula: C₁₅H₁₃N₃OS
• Molecular Weight: 283.354
• DSSTox Substance ID: DTXSID20349781
• Nikkaji Number: J2.691.339J
• Wikidata: Q82125244
• Pharos Ligand ID: MPYDWTH3HJWK
• ChEMBL ID: CHEMBL1510509
• Mol file: 90429-14-4.mol

Synonyms:90429-14-4;5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol;3-(2-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione;MLS000077671;SMR000059294;5-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;Oprea1_038404;Oprea1_345427;Oprea1_376198;MLS002582388;cid_660816;SCHEMBL8978592;CHEMBL1510509;BDBM47052;DTXSID20349781;HMS2316G16;CCG-15976;MFCD00831713;STK508362;STL046805;AKOS000276271;AKOS003243501;LS-06081;BB 0217512;CS-0221169;EN300-08495;AB00095220-01;SR-01000418044;SR-01000418044-1;Z56950493;5-(2-Methoxyphenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol;5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;5-(2-METHOXYPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YLHYDROSULFIDE

Chemical Property of 5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Melting Point: 254-255oC
• PSA: 78.74000
• LogP: 3.23160
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 283.07793322
• Heavy Atom Count: 20
• Complexity: 393

Purity/Quality:

99% ^*data from raw suppliers

5-(2-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1C2=NNC(=S)N2C3=CC=CC=C3

Technology Process of 5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

There total 5 articles about 5-(2-methoxyphenyl)-4-phenyl-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:

1-(2-methoxybenzylidene)-4-phenylthiosemicarbazide (76767-31-2) → 5-(2-methoxyphenyl)-4-phenyl-2H-1,2,4-triazole-3(4H)-thione (90429-14-4)

Guidance literature:

With copper diacetate; In acetonitrile; at 20 ℃; for 2h;

DOI:10.1016/j.saa.2008.03.027

Reference yield:

2-methoxybenzoylhydrazine (7466-54-8) → 5-(2-methoxyphenyl)-4-phenyl-2H-1,2,4-triazole-3(4H)-thione (90429-14-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 0.17 h / Reflux

2: sodium hydroxide / water / 12 h / Reflux

With sodium hydroxide; In ethanol; water;

DOI:10.1002/cbdv.201800261

Reference yield:

phenyl isothiocyanate (103-72-0) → 5-(2-methoxyphenyl)-4-phenyl-2H-1,2,4-triazole-3(4H)-thione (90429-14-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 0.17 h / Reflux

2: sodium hydroxide / water / 12 h / Reflux

With sodium hydroxide; In ethanol; water;

DOI:10.1002/cbdv.201800261

upstream raw materials:

1-(2-methoxybenzylidene)-4-phenylthiosemicarbazide

2-methoxybenzoylhydrazine

phenyl isothiocyanate

N⁴-phenyl-2-methoxy-benzoic acid thio-semicarbazide

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