N-Phenyl-1H-1,2,4-triazole-3,5-diamine

Base Information

• Chemical Name: N-Phenyl-1H-1,2,4-triazole-3,5-diamine
• CAS No.: 3310-68-7
• Molecular Formula: C8H9 N5
• Molecular Weight: 175.193
• Hs Code.: 2933990090
• European Community (EC) Number: 221-994-4
• NSC Number: 331208
• UNII: B9GXP6BS3Y
• DSSTox Substance ID: DTXSID80186770
• Nikkaji Number: J205.389F
• Wikidata: Q83058155
• ChEMBL ID: CHEMBL1449167
• Mol file: 3310-68-7.mol

Synonyms:JK-31 compound;N-phenyl-1H-1,2,4-triazole-3,5-diamine

Chemical Property of N-Phenyl-1H-1,2,4-triazole-3,5-diamine

Chemical Property:

• Vapor Pressure: 1.65E-07mmHg at 25°C
• Melting Point: 77 °C
• Boiling Point: 427.3°Cat760mmHg
• PKA: 11.26±0.40(Predicted)
• Flash Point: 212.2°C
• PSA: 79.62000
• Density: 1.429g/cm³
• LogP: 1.78470
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 175.08579531
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

N3-Phenyl-1H-1,2,4-triazole-3,5-diamine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=NNC(=N2)N

Technology Process of N-Phenyl-1H-1,2,4-triazole-3,5-diamine

There total 17 articles about N-Phenyl-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: 93.0%

methyl N-phenyl-N′-cyanocarbamimidothioate (21504-96-1) → N3-phenyl-1H-1,2,4-triazole-3,5-diamine (3310-68-7) + methylthiol (74-93-1)

Guidance literature:

With hydrazine hydrate; In ethanol; Heating;

Reference yield: 92.0%

C9H9N3S → N3-phenyl-1H-1,2,4-triazole-3,5-diamine (3310-68-7)

Guidance literature:

With hydrazine hydrate; In ethanol; for 3h; Heating;

Reference yield: 86.0%

N-cyano-N'-phenylcarbamimidic acid phenyl ester (84859-47-2) → N3-phenyl-1H-1,2,4-triazole-3,5-diamine (3310-68-7)

Guidance literature:

With hydrazine hydrate; In methanol; for 0.25h; Ambient temperature;

upstream raw materials:

1-phenyl-2,4-dithiobiuret

S-benzyl-N-cyano-N'-phenyl-isothiourea

methyl N-phenyl-N′-cyanocarbamimidothioate

N-cyano-N'-phenylcarbamimidic acid phenyl ester

Downstream raw materials:

1-(2,6-Difluorobenzoyl)-N₃-phenyl-1H-1,2,4-triazole-3,5-diamine

7-amino-2-phenylamino-1,2,4-triazolo[1,5-a][1,3,5]triazine

5,7-Dimethyl-2-phenylamino<1,2,4>triazolo<1,5-a>pyrimidine

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