1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-

Base Information

• Chemical Name: 1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
• CAS No.: 87253-79-0
• Molecular Formula: C₉H₁₀FN₅
• Molecular Weight: 207.21
• DSSTox Substance ID: DTXSID40424620
• Wikidata: Q82237275
• ChEMBL ID: CHEMBL499085

Synonyms:87253-79-0;1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-;CHEMBL499085;SCHEMBL17742105;DTXSID40424620;AKOS015151754

Chemical Property of 1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 207.09202350
• Heavy Atom Count: 15
• Complexity: 195

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CNC2=NNC(=N2)N)F

Technology Process of 1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-

There total 2 articles about 1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]- 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:

N-p-fluorobenzylamino-N'-cyano-S-methylisothiourea (87253-84-7) → 3-amino-5-p-fluorobenzylamino-1,2,4-triazole (87253-79-0)

Guidance literature:

With hydrazine hydrate; In acetonitrile; for 48h; Ambient temperature;

DOI:10.1002/jhet.5570200345

Reference yield:

→ N3-(4-fluorobenzyl)-1H-1,2,4-triazole-3,5-diamine (87253-79-0)

Guidance literature:

With hydrazine hydrate; In ethanol; for 5h; Reflux;

Reference yield:

4,6-Nonanedione (14090-88-1) + 3-amino-5-p-fluorobenzylamino-1,2,4-triazole (87253-79-0) → 5,7-di-n-propyl-2-p-fluorobenzylamino-s-triazolo<1,5-a>pyrimidine (87253-54-1)

Guidance literature:

In acetic acid; for 16h; Heating;

DOI:10.1002/jhet.5570200345

upstream raw materials:

N-p-fluorobenzylamino-N'-cyano-S-methylisothiourea

Downstream raw materials:

5,7-di-n-propyl-2-p-fluorobenzylamino-s-triazolo<1,5-a>pyrimidine

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