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

Base Information

• Chemical Name: 5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 419540-45-7
• Molecular Formula: C9H9N3OS
• Molecular Weight: 207.25200
• Hs Code.: 2933990090
• ChEMBL ID: CHEMBL4867481
• DSSTox Substance ID: DTXSID60479798
• Nikkaji Number: J3.218.956C
• Wikidata: Q82314050
• Mol file: 419540-45-7.mol

Synonyms:5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol;419540-45-7;5-(3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-(3-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione;CHEMBL4867481;ASISCHEM D51176;Oprea1_704134;SCHEMBL3483992;DTXSID60479798;BDBM50569314;MFCD08691554;AKOS000295720;AKOS005174122;VS-02465;VS-13207;FT-0684229;3-(3-methoxyphenyl) 5-mercapto-1,2,4-triazole;A872972;SR-01000216230;SR-01000216230-1;3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione;5-(3-Methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 424.903oC at 760 mmHg
• Flash Point: 210.774oC
• PSA: 89.60000
• Density: 1.328g/cm3
• LogP: 1.76900
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 207.04663309
• Heavy Atom Count: 14
• Complexity: 267

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C2=NC(=S)NN2

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

There total 2 articles about 5-(3-methoxyphenyl)-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: 72.0%

2-(3-methoxybenzoyl)hydrazinecarbothioamide (7653-41-0) → 3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (419540-45-7)

Guidance literature:

With sodium hydroxide; for 3h; Heating;

DOI:10.1016/j.farmac.2003.11.002

Reference yield:

m-anisoyl chloride (1711-05-3) → 3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (419540-45-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / pyridine / 3 h / 20 °C

2: 72 percent / aq. NaOH / 3 h / Heating

With pyridine; sodium hydroxide;

DOI:10.1016/j.farmac.2003.11.002

Reference yield: 93.0%

2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (4629-54-3) + 3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione (419540-45-7) → 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-ylsulfanyl]-1-ethanone

Guidance literature:

3-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione; With sodium methylate; In methanol;

2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone; In methanol; for 20h; Heating;

DOI:10.1016/j.farmac.2003.11.002

upstream raw materials:

2-(3-methoxybenzoyl)hydrazinecarbothioamide

m-anisoyl chloride

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