3-(trifluoromethyl)-1H-1,2,4-triazole

Base Information

• Chemical Name: 3-(trifluoromethyl)-1H-1,2,4-triazole
• CAS No.: 60406-75-9
• Molecular Formula: C3H2F3N3
• Molecular Weight: 137.064
• Hs Code.: 2933998090
• European Community (EC) Number: 814-556-4
• Nikkaji Number: J581.138D
• Wikidata: Q107860675
• Mol file: 60406-75-9.mol

Synonyms:3-(trifluoromethyl)-1H-1,2,4-triazole;60406-75-9;5-(trifluoromethyl)-1H-1,2,4-triazole;MFCD11847494;5-trifluoromethyl-1,2,4-triazole;1H-1,2,4-Triazole, 3-(trifluoromethyl)-;SCHEMBL96;BBL103363;STL557173;VT1405;ZB1094;AKOS005173633;AKOS037505715;3-trifluoromethyl-1H-1,2,4-triazole;ME-0700;SY083756;DB-072792;CS-0099435;EN300-52302;3-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLE;A868984;J-511012;3-(Trifluoromethyl)-1H-1,2,4-triazole, AldrichCPR;Z740530924

Chemical Property of 3-(trifluoromethyl)-1H-1,2,4-triazole

Chemical Property:

• Melting Point: 80-81 °C
• Boiling Point: 160.649 °C at 760 mmHg
• PKA: 7.60±0.20(Predicted)
• Flash Point: 50.959 °C
• PSA: 41.57000
• Density: 1.563 g/cm³
• LogP: 0.82350
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 137.02008156
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Trifluoromethyl)-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NNC(=N1)C(F)(F)F

Technology Process of 3-(trifluoromethyl)-1H-1,2,4-triazole

There total 4 articles about 3-(trifluoromethyl)-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: 70.0%

→ 3-(trifluoromethyl)-1H-1,2,4- triazole (60406-75-9)

Guidance literature:

Reference yield: 66.0%

ethyl trifluoroacetate, (383-63-1) + formamidine acetic acid (3473-63-0) → 3-(trifluoromethyl)-1H-1,2,4- triazole (60406-75-9)

Guidance literature:

ethyl trifluoroacetate,; With hydrazine hydrate; In methanol; ethanol; at 0 - 20 ℃;

formamidine acetic acid; In methanol; ethanol; at 80 ℃; for 2.5h;

Reference yield:

2,2,2-trifluoroacetohydrazide (1538-08-5) + formamidine acetic acid (3473-63-0) → 3-(trifluoromethyl)-1H-1,2,4- triazole (60406-75-9)

Guidance literature:

2,2,2-trifluoroacetohydrazide; formamidine acetic acid; In ethanol; at 20 ℃; for 0.5h;

With acetic acid; at 100 ℃; for 5h;

upstream raw materials:

2,2,2-trifluoroacetohydrazide

formamidine acetic acid

ethyl trifluoroacetate,

Downstream raw materials:

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

Refernces

• 1、 -. "METALLOENZYME INHIBITOR COMPOUNDS". Page/Page column 356; 357. . Retrieved 2017/07/31.
• 2、 -. "SUBSTITUTED PYRIMIDINYL-AMINES AS PROTEIN KINASE INHIBITORS". Page/Page column 118; 119. . Retrieved 2009/04/25.