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

Base Information

• Chemical Name: 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
• CAS No.: 667873-25-8
• Molecular Formula: C4H4F3N3
• Molecular Weight: 151.09000
• Hs Code.: 2933990090
• European Community (EC) Number: 835-570-7
• DSSTox Substance ID: DTXSID60382511
• Wikidata: Q82173868
• Mol file: 667873-25-8.mol

Synonyms:5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;667873-25-8;3-Methyl-5-(trifluoromethyl)-1H-1,2,4-triazole;MFCD03463854;5-Methyl-3-trifluoromethyl-1H-[1,2,4]triazole;3-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole;SCHEMBL791716;SCHEMBL10208108;DTXSID60382511;QMXMIBJTSFLNOE-UHFFFAOYSA-N;STK968087;AKOS005070381;AKOS009158206;AM807117;SY122899;CS-0112748;D95481;EN300-122647;3Y-0800;A905297;J-517774;5-Methyl-3-(trifluoromethyl)-1H-[1,2,4]TRIAZOLE;Z2238508632

Chemical Property of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

Chemical Property:

• Melting Point: 143-145°C
• PSA: 41.57000
• LogP: 1.13190
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 151.03573163
• Heavy Atom Count: 10
• Complexity: 123

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=NN1)C(F)(F)F
• Uses: 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole (cas# 667873-25-8) is an intermediate in the synthesis of 5-Trifluoromethyl-1H-1,2,4-triazole-3-carboxylic Acid (T791860), used in the synthetic preparations of neprilysin inhibitors.

Technology Process of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

There total 2 articles about 5-methyl-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: 94.4%

ethyl trifluoroacetate, (383-63-1) + acetamidine hydrochloride (124-42-5) → 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole (667873-25-8)

Guidance literature:

ethyl trifluoroacetate,; With hydrazine hydrate; In tetrahydrofuran; for 1h; Heating;

acetamidine hydrochloride; With sodium hydroxide; In tetrahydrofuran; for 3h; Heating;

DOI:10.1021/jo0356107

Reference yield:

trifluoroaceticacid hydrazide + thioacetamide (62-55-5) → 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole (667873-25-8)

Guidance literature:

upstream raw materials:

ethyl trifluoroacetate,

acetamidine hydrochloride

thioacetamide

Refernces

• 1、 -. "Substituted piperazines". . . Retrieved 2008/06/13.