4-(1H-1,2,4-triazol-1-yl)aniline

Base Information

• Chemical Name: 4-(1H-1,2,4-triazol-1-yl)aniline
• CAS No.: 6523-49-5
• Molecular Formula: C8H8N4
• Molecular Weight: 160.178
• Hs Code.: 2933990090
• European Community (EC) Number: 672-290-2
• DSSTox Substance ID: DTXSID90352848
• Nikkaji Number: J676.177A
• Wikidata: Q72509744
• Mol file: 6523-49-5.mol

Synonyms:6523-49-5;4-(1H-1,2,4-triazol-1-yl)aniline;4-[1,2,4]triazol-1-yl-phenylamine;4-(1,2,4-triazol-1-yl)aniline;1-(4-aminophenyl)-1,2,4-triazole;1-(4'-Aminophenyl)-1,2,4-triazole;benzenamine, 4-(1h-1,2,4-triazol-1-yl)-;4-(1H-1,2,4-triazol-1-yl)benzenamine;MFCD00171470;triazolylaniline;SCHEMBL118713;SCHEMBL4343120;DTXSID90352848;N-p-aminophenyl-1,2,4-triazole;BBL013096;STK349812;AKOS000129763;CS-W019064;MS-7823;SDCCGMLS-0066013.P001;4-[1,2,4]-triazol-1-yl-phenylamine;Phenylamine, 4-[1,2,4]triazol-1-yl-;SY026837;A8862;AM20061131;FT-0616468;T3013;EN300-29675;4-(1H-1,2,4-Triazol-1-yl)aniline, AldrichCPR;J-513208;Z235362773

Chemical Property of 4-(1H-1,2,4-triazol-1-yl)aniline

Chemical Property:

• Vapor Pressure: 7.87E-06mmHg at 25°C
• Melting Point: 142 °C
• Refractive Index: 1.689
• Boiling Point: 375.3 °C at 760 mmHg
• PKA: 3.52±0.10(Predicted)
• Flash Point: 180.8 °C
• PSA: 56.73000
• Density: 1.32g/cm³
• LogP: 1.43070
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.074896272
• Heavy Atom Count: 12
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

4-(1,2,4-Triazol-1-yl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N)N2C=NC=N2
• Uses: 4-(1,2,4-Triazol-1-yl)aniline is used in the preparation of pyrimidine compounds that inhibit anaplastic lymphoma kinase and are useful in the treatment of cancers.

Technology Process of 4-(1H-1,2,4-triazol-1-yl)aniline

There total 4 articles about 4-(1H-1,2,4-triazol-1-yl)aniline 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: 94.0%

1-(4-nitro-phenyl)-1H-[1,2,4]triazole (6219-55-2) → 4-(1,3,4-triazolyl)phenylamine (6523-49-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃;

DOI:10.1248/cpb.48.1935

Reference yield: 90.0%

1,2,4-Triazole (288-88-0) + p-aminoiodobenzene (540-37-4) → 4-(1,3,4-triazolyl)phenylamine (6523-49-5)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 8h;

DOI:10.1039/c4ra06486k

Reference yield:

4-Fluoronitrobenzene (350-46-9,178603-76-4) → 4-(1,3,4-triazolyl)phenylamine (6523-49-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / K₂CO₃ / dimethylformamide / 70 - 80 °C

2: 94 percent / H₂ / 10 percent Pd/C / ethanol / 20 °C

With hydrogen; potassium carbonate; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;

DOI:10.1248/cpb.48.1935

upstream raw materials:

1-(4-nitro-phenyl)-1H-[1,2,4]triazole

4-Fluoronitrobenzene

1,2,4-Triazole

p-aminoiodobenzene

Downstream raw materials:

phenyl 4-(1H-1,2,4-triazol-1-yl)phenylcarbamate

compound 43

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