1H-1,2,4-Triazole-1-butanamine

Base Information

• Chemical Name: 1H-1,2,4-Triazole-1-butanamine
• CAS No.: 100468-21-1
• Molecular Formula: C6H12N4
• Molecular Weight: 140.188
• DSSTox Substance ID: DTXSID00402621
• Wikidata: Q82206047
• Mol file: 100468-21-1.mol

Synonyms:100468-21-1;1H-1,2,4-Triazole-1-butanamine;4-(1,2,4-triazol-1-yl)butan-1-amine;4-(1,2,4-TRIAZOLE-1-YL)-BUTYLAMINE;4-(1H-1,2,4-triazol-1-yl)butylamine;4-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-1-AMINE;SCHEMBL10836710;DTXSID00402621;AKOS000156472;EC-000.1382;EN300-1828949

Chemical Property of 1H-1,2,4-Triazole-1-butanamine

Chemical Property:

• Vapor Pressure: 0.00253mmHg at 25°C
• Boiling Point: 287.2oC at 760 mmHg
• Flash Point: 127.5oC
• PSA: 56.73000
• Density: 1.19g/cm3
• LogP: 0.71730
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 140.106196400
• Heavy Atom Count: 10
• Complexity: 85.8

Purity/Quality:

4-(1H-1,2,4-TRIAZOL-1-YL)BUTYLAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN(C=N1)CCCCN

Technology Process of 1H-1,2,4-Triazole-1-butanamine

There total 1 articles about 1H-1,2,4-Triazole-1-butanamine 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:

2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione (100327-48-8) → N-aminophthalamide (1875-48-5) + 4-(1H-1,2,4-triazol-1-yl)butan-1-amine (100468-21-1)

Guidance literature:

With hydrogenchloride; hydrazine hydrate; Multistep reaction; 1.) EtOH, reflux, 8 h, 2.) EtOH, reflux, 6 h;

DOI:10.1021/jm00154a017

Reference yield: 58.0%

4-trifluoromethyl-phenyl acetyl chloride (329-15-7) + 4-(1H-1,2,4-triazol-1-yl)butan-1-amine (100468-21-1) → N-(4-[1,2,4]Triazol-1-yl-butyl)-4-trifluoromethyl-benzamide (100468-05-1)

Guidance literature:

With sodium hydroxide; In dichloromethane;

DOI:10.1021/jm00154a017

Reference yield: 37.0%

4-(1H-1,2,4-triazol-1-yl)butan-1-amine (100468-21-1) + 3,5-bis(trifluoromethyl)benzyl bromide (32247-96-4) → {[3,5-bis(trifluoromethyl)phenyl]methyl}[4-(1H-1,2,4-triazol-1-yl)butyl]amine hydrochloride (1346453-28-8) + C24H20F12N4*ClH

Guidance literature:

4-(1H-1,2,4-triazol-1-yl)butan-1-amine; 3,5-bis(trifluoromethyl)benzyl bromide; With potassium carbonate; In acetonitrile; at 20 ℃; for 48h; Inert atmosphere;

With hydrogenchloride; In diethyl ether; ethyl acetate;

DOI:10.1021/jm201215n

upstream raw materials:

2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione

Downstream raw materials:

N-(4-[1,2,4]Triazol-1-yl-butyl)-4-trifluoromethyl-benzamide

{[3,5-bis(trifluoromethyl)phenyl]methyl}[4-(1H-1,2,4-triazol-1-yl)butyl]amine hydrochloride

Refernces