1-Isopropyl-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-Isopropyl-1H-1,2,4-triazole
• CAS No.: 63936-02-7
• Molecular Formula: C5H9N3
• Molecular Weight: 111.147
• Hs Code.: 2933990090
• European Community (EC) Number: 961-765-2
• ChEMBL ID: CHEMBL4531355
• DSSTox Substance ID: DTXSID70509257
• Nikkaji Number: J1.257.259J
• Wikidata: Q82366694
• Mol file: 63936-02-7.mol

Synonyms:1-Isopropyl-1H-1,2,4-triazole;63936-02-7;1-propan-2-yl-1,2,4-triazole;1-(propan-2-yl)-1H-1,2,4-triazole;1-isopropyl-1H-[1,2,4]triazole;MFCD18889704;1-(1-methylethyl)-1H-1,2,4-Triazole;1-i-propyl-1,2,4-triazole;SCHEMBL1371558;CHEMBL4531355;DTXSID70509257;RDTUDLGSHURRHY-UHFFFAOYSA-N;ZB1121;AKOS013122517;AM807023;SY162894;CS-0237361;FT-0686198;EN300-182701;A849214

Chemical Property of 1-Isopropyl-1H-1,2,4-triazole

Chemical Property:

• Melting Point: 121-122℃
• Boiling Point: 75-76℃ (12 Torr)
• PSA: 30.71000
• LogP: 0.85900
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 111.079647300
• Heavy Atom Count: 8
• Complexity: 72.1

Purity/Quality:

97% ^*data from raw suppliers

1-Isopropyl-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)N1C=NC=N1

Technology Process of 1-Isopropyl-1H-1,2,4-triazole

There total 5 articles about 1-Isopropyl-1H-1,2,4-triazole 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: 78.0%

1,2,4-Triazole (288-88-0) + 2-iodo-propane (75-30-9) → 1-isopropyl-4,5-dihydro-1H-1,2,4-triazole (63936-02-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 5 - 55 ℃; for 5.5h; Inert atmosphere; Large scale;

DOI:10.1016/j.tet.2020.131840

Reference yield: 77.0%

1,2,4-Triazole (288-88-0) + 2-iodo-propane (75-30-9) → 1-isopropyl-4,5-dihydro-1H-1,2,4-triazole (63936-02-7) + 4-isopropyl-1,2,4-triazole (24463-56-7)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1016/S0040-4039(99)02272-8

Reference yield:

1,2,4-Triazole (288-88-0) → 1-isopropyl-4,5-dihydro-1H-1,2,4-triazole (63936-02-7)

Guidance literature:

With potassium carbonate;

DOI:10.1007/s12039-011-0105-4

upstream raw materials:

1,2,4-Triazole

2-iodo-propane

isopropylhydrazine hydrochloride

formamide

Downstream raw materials:

(2-Chlorphenyl)-(2-isopropyl-1,2,4-triazol-3-yl)-(3-pyridyl)methanol

1-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-ethanone

(2-Chlorphenyl)-(2-isopropyl-1,2,4-triazol-3-yl)methanol

(4-Fluorphenyl)-(2-isopropyl-1,2,4-triazol-3-yl)-(2-thienyl)methanol