3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine

Base Information

• Chemical Name: 3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine
• CAS No.: 116859-52-0
• Molecular Formula: C₁₆H₁₃ClN₆S
• Molecular Weight: 356.838
• DSSTox Substance ID: DTXSID401134210
• Nikkaji Number: J549.796E
• ChEMBL ID: CHEMBL2273060
• Mol file: 116859-52-0.mol

Synonyms:116859-52-0;4H-1,2,4-Triazol-4-amine, 3-[(1H-benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-;CHEMBL2273060;DTXSID401134210;AKOS002211238;3-[(1H-Benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine;3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine

Chemical Property of 3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.0610933
• Heavy Atom Count: 24
• Complexity: 421

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)CSC3=NN=C(N3N)C4=CC=C(C=C4)Cl

Technology Process of 3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine

There total 1 articles about 3-[[(1H-Benzimidazol-2-yl)methyl]thio]-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine 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:

2-chloromethyl-1H-benzimidazole (4857-04-9) + 4-amino-5-mercapto-3-(4-chlorophenyl)-1,2,4-triazole (68468-95-1) → 2-(((5-p-chlorophenyl-4-amino-1,2,4-triazol-3-yl)thio)methyl)-1H-benzimidazole (116859-52-0)

Guidance literature:

With pyridine; for 4h; Yield given; Heating;

DOI:10.1271/bbb.57.989

Reference yield: 66.1%

copper(II) acetate hydrate + 2-(((5-p-chlorophenyl-4-amino-1,2,4-triazol-3-yl)thio)methyl)-1H-benzimidazole (116859-52-0) → ((2-(((5-p-chlorophenyl-4-amino-1,2,4-triazole-3-yl)thio)methyl)-1H-benzimidazole)copper(II) acetate)n

Guidance literature:

In ethanol; dropwise addn. of an equimolar ethanolic soln. of metal acetate to an ethanolic soln. of ligand while stirring for 10 min, stirring is further continued for 2-3 h, pptn.; filtn., washing with water, followed by ethanol several times, drying in vacuo, elem. anal.;

Reference yield: 62.8%

zinc(II) acetate hydrate + 2-(((5-p-chlorophenyl-4-amino-1,2,4-triazol-3-yl)thio)methyl)-1H-benzimidazole (116859-52-0) → ((2-(((5-p-chlorophenyl-4-amino-1,2,4-triazole-3-yl)thio)methyl)-1H-benzimidazole)zinc(II) acetate)n

Guidance literature:

In ethanol; dropwise addn. of an equimolar ethanolic soln. of metal acetate to an ethanolic soln. of ligand while stirring for 10 min, stirring is further continued for 2-3 h, pptn.; filtn., washing with water, followed by ethanol several times, drying in vacuo, elem. anal.;

upstream raw materials:

2-chloromethyl-1H-benzimidazole

4-amino-5-mercapto-3-(4-chlorophenyl)-1,2,4-triazole