2-(1H-1,2,4-triazol-5-yl)aniline

Base Information

• Chemical Name: 2-(1H-1,2,4-triazol-5-yl)aniline
• CAS No.: 6219-58-5
• Molecular Formula: C8H8N4
• Molecular Weight: 160.17600
• Hs Code.: 2933990090
• European Community (EC) Number: 620-951-0
• DSSTox Substance ID: DTXSID30392546
• Wikidata: Q82190882
• ChEMBL ID: CHEMBL4855044
• Mol file: 6219-58-5.mol

Synonyms:2-(1H-1,2,4-triazol-5-yl)aniline;6219-58-5;2-(4H-1,2,4-triazol-3-yl)aniline;2-(2H-1,2,4-triazol-3-yl)benzenamine;Benzenamine, 2-(1H-1,2,4-triazol-3-yl)-;CHEMBL4855044;2-(1H-[1,2,4]triazol-3-yl)-phenylamine;SCHEMBL297803;5-(2-aminophenyl)-s-triazole;SCHEMBL11683834;DTXSID30392546;NYMHNGVJCDTDPP-UHFFFAOYSA-N;BDBM50575456;MFCD21909784;AKOS002664669;AKOS016009116;AKOS022474229;DS-4503;2-(1h-1,2,4-triazol-3-yl)aniline;3-(2-aMinophenyl)-[1,2,4]triazole;3-(2-aminophenyl)-4H-1,2,4-triazol;5-(2-aminophenyl)-1h-1,2,4-triazole;CS-0101193;EN300-115906;Y10387;A868535;Z1575312107

Chemical Property of 2-(1H-1,2,4-triazol-5-yl)aniline

Chemical Property:

• Melting Point: 148 °C
• Boiling Point: 410.6±47.0 °C(Predicted)
• PKA: 9.50±0.20(Predicted)
• PSA: 67.59000
• Density: 1.315±0.06 g/cm3(Predicted)
• LogP: 1.63510
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.074896272
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

98%Min ^*data from raw suppliers

2-(1H-1,2,4-triazol-5-yl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NC=NN2)N

Technology Process of 2-(1H-1,2,4-triazol-5-yl)aniline

There total 6 articles about 2-(1H-1,2,4-triazol-5-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:

5‐chloro‐[1,2,4]triazolo[4,3‐c]quinazoline (55387-89-8) → 3-(2-aminophenyl)-[1,2,4]triazole (6219-58-5)

Guidance literature:

With hydrogenchloride; potassium hydroxide;

Reference yield:

5-(2-nitrophenyl)-1H-1,2,4-triazole (6219-54-1) → 3-(2-aminophenyl)-[1,2,4]triazole (6219-58-5)

Guidance literature:

With hydrogen; palladium;

DOI:10.1016/S0960-894X(03)00050-7

Reference yield:

2-nitrobenzamide (610-15-1) → 3-(2-aminophenyl)-[1,2,4]triazole (6219-58-5)

Guidance literature:

Multi-step reaction with 3 steps

1: Heating

2: H₂NNH₂; AcOH / Heating

3: H₂ / Pd

With hydrogen; acetic acid; hydrazine; palladium;

DOI:10.1016/S0960-894X(03)00050-7

upstream raw materials:

5-(2-nitrophenyl)-1H-1,2,4-triazole

2-nitrobenzamide

N-[(dimethylamino)methylene]-2-nitrobenzamide

5‐chloro‐[1,2,4]triazolo[4,3‐c]quinazoline

Downstream raw materials:

C₁₅H₁₃N₇

C₁₅H₁₃N₇

C₁₄H₁₀ClN₇

C₂₂H₃₁N₅

Refernces

• 1、 Speake, Jason D.,Navas III, Frank,Bishop, Michael J.,Garrison, Deanna T.,Bigham, Eric C.,Hodson, Stephen J.,Saussy, David L.,Liacos, Jim A.,Irving, Paul E.,Sherman, Bryan W.. "2-(Anilinomethyl)imidazolines as α1 adrenergic receptor agonists: α1a subtype selective 2′-heteroaryl compounds". . p. 1183 - 1186. Retrieved 2007/10/03.