N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine

Base Information

• Chemical Name: N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
• CAS No.: 16691-46-6
• Molecular Formula: C₈H₈ClN₅
• Molecular Weight: 209.638
• DSSTox Substance ID: DTXSID30352165
• Nikkaji Number: J2.992.409K
• Wikidata: Q82129176
• ChEMBL ID: CHEMBL1581595
• Mol file: 16691-46-6.mol

Synonyms:16691-46-6;N3-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine;N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine;3-N-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine;SMR000162650;MLS000543659;N~3~-(4-chlorophenyl)-3H-1,2,4-triazole-3,5-diamine;Maybridge3_000614;cid_720561;CHEMBL1581595;SCHEMBL14869343;BDBM59891;(3-amino(1H-1,2,4-triazol-5-yl))(4-chlorophenyl)amine;DTXSID30352165;JS-158C;HMS1432L20;HMS2299O21;MFCD00104001;STL560306;AKOS005072986;AKOS024275455;CCG-244243;IDI1_012001;CS-0316438;FT-0738648;J-523425;N5-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine;(5-amino-1H-1,2,4-triazol-3-yl)-(4-chlorophenyl)amine;N-(5-AMINO-1H-1,2,4-TRIAZOL-3-YL)-N-(4-CHLOROPHENYL)AMINE

Chemical Property of N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine

Chemical Property:

• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.0468230
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC2=NNC(=N2)N)Cl

Technology Process of N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine

There total 10 articles about N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine 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: 59.0%

1-(4-Chloro-phenyl)-3-[(3,5-dimethyl-pyrazol-1-yl)-imino-methyl]-thiourea (196877-91-5) → N3-(4-chloro-phenyl)-1H-[1,2,4]triazole-3,5-diamine (16691-46-6)

Guidance literature:

With hydrazine hydrate; In acetonitrile; at 50 - 60 ℃; for 2h;

DOI:10.1080/00397919708005647

Reference yield:

methyl N-(4-chlorophenyl)-N′-cyanocarbamimidothioate (63479-80-1) → 3-(4-chlorophenylamino)-5-amino-1H-1,2,4-triazole (16691-46-6)

Guidance literature:

With hydrazine; In ethanol; for 3h; Reflux;

DOI:10.1016/j.tetlet.2013.07.158

Reference yield:

S-ethyl-N-(4-chloro-phenyl)-N'-thiocarbamoyl-isothiourea → C8H7ClN4S + N-(4-chloro-phenyl)-1H-[1,2,4]triazole-3,5-diamine (16691-46-6)

Guidance literature:

With acetic acid; hydrazine; In ethanol; at 80 ℃; for 1h;

DOI:10.1021/jm061182w

upstream raw materials:

1-p-chlorophenyl 2,4-dithiobiuret

4-Chlorophenyl isothiocyanate

C₁₄H₁₀ClN₃O

4-chloro-aniline

Downstream raw materials:

7-amino-2-(4-chlorophenylamino)-1,2,4-triazolo[1,5-a][1,3,5]triazine

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