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

Base Information

• Chemical Name: 4-(3-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 16629-42-8
• Molecular Formula: C14H12N4S
• Molecular Weight: 268.33700
• DSSTox Substance ID: DTXSID301148177
• ChEMBL ID: CHEMBL1380726
• Mol file: 16629-42-8.mol

Synonyms:4-(3-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol;16629-42-8;4-(3-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione;SMR000120620;MLS000528046;CHEMBL1380726;SCHEMBL15708921;5-Pyridin-4-yl-4-m-tolyl-4H-[1,2,4]triazole-3-thiol;DTXSID301148177;HMS2169N08;HMS3307K08;CCG-24017;STL282345;AKOS000294618;CS-0116960;AN-664/14507056;4-(3-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol;2,4-Dihydro-4-(3-methylphenyl)-5-(4-pyridinyl)-3H-1,2,4-triazole-3-thione;4-(3-methylphenyl)-5-pyridin-4-yl-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

Chemical Property:

• PSA: 82.40000
• LogP: 2.92640
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 268.07826757
• Heavy Atom Count: 19
• Complexity: 376

Purity/Quality:

NLT 98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)N2C(=NNC2=S)C3=CC=NC=C3

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

There total 2 articles about 4-(3-methylphenyl)-5-(4-pyridinyl)-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-isonicotinoyl-4-m-tolyl-thiosemicarbazide (78349-86-7) → 5-pyridin-4-yl-4-m-tolyl-2,4-dihydro-[1,2,4]triazole-3-thione (16629-42-8)

Guidance literature:

With sodium hydroxide; Reflux;

DOI:10.1002/jccs.200800124

Reference yield:

→ 5-pyridin-4-yl-4-m-tolyl-2,4-dihydro-[1,2,4]triazole-3-thione (16629-42-8)

Guidance literature:

aus Hydrazin IVd, NaOH;

Reference yield: 65.1%

5-pyridin-4-yl-4-m-tolyl-2,4-dihydro-[1,2,4]triazole-3-thione (16629-42-8) + 2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide (572-09-8) → 3-S-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-5-(4-pyridyl)-4-m-methylphenyl-4H-1,2,4-triazole (1152333-33-9)

Guidance literature:

5-pyridin-4-yl-4-m-tolyl-2,4-dihydro-[1,2,4]triazole-3-thione; With potassium hydroxide; In ethanol; at 20 ℃; for 0.5h;

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide; In ethanol; at 20 ℃; for 48h;

DOI:10.1002/jccs.200800124

upstream raw materials:

1-isonicotinoyl-4-m-tolyl-thiosemicarbazide

Downstream raw materials:

3-S-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-5-(4-pyridyl)-4-m-methylphenyl-4H-1,2,4-triazole

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