3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine

Base Information

• Chemical Name: 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine
• CAS No.: 486460-21-3
• Molecular Formula: C6H7F3N4
• Molecular Weight: 192.144
• Hs Code.: 2933990090
• European Community (EC) Number: 610-429-0
• UNII: QCQ69WVE7J
• DSSTox Substance ID: DTXSID00436426
• Nikkaji Number: J2.159.799F
• Wikidata: Q72512975
• Mol file: 486460-21-3.mol

Synonyms:486460-21-3;3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE;3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine;QCQ69WVE7J;3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine;3-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine;3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo-[4,3-A]pyrazine;1,2,4-Triazolo(4,3-a)pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-;3-(Trifluoromethyl)-5,6,7,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrazine;UNII-QCQ69WVE7J;SCHEMBL212149;3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]piperazine;DTXSID00436426;QYOWFCOIUNMYCI-UHFFFAOYSA-N;BCP13460;BBL011819;MFCD08460920;STL163404;AKOS005063762;PB17546;PS-6410;A7346;AM20100202;CS-0043410;FT-0603765;EN300-82541;Q-101367;3-(Trifluoromethyl)-5,6,7,8-tetrahydro- 1,2,4-triazolo[4,3-a]pyrazine;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4.3-a]pyrazine;3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazine;3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride;3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Chemical Property of 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine

Chemical Property:

• Melting Point: 236-246oC
• Boiling Point: 266.153 °C at 760 mmHg
• PKA: 6.27±0.20(Predicted)
• Flash Point: 114.766 °C
• PSA: 42.74000
• Density: 1.729 g/cm³
• LogP: 0.72890
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 192.06228073
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1

Technology Process of 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine

There total 12 articles about 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine 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: 99.0%

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride (762240-92-6) → 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (486460-21-3)

Guidance literature:

With sodium hydroxide; In water; ethyl acetate; for 0.166667h; Product distribution / selectivity;

Reference yield: 91.2%

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-α]pyrazine hydrochloride → 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (486460-21-3)

Guidance literature:

With sodium hydroxide; In water; acetonitrile; at 25 ℃;

Reference yield: 89.0%

3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (486460-20-2) → 3-trifluoromethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (486460-21-3)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol;

upstream raw materials:

3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride

(2S)-1-[2-amino-3,3-dimethyl-5-oxo-5-(3-trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentanoyl]pyrrolidine-2-carbonitrile

2-(2,2,2-trifluoroethylidene)-1-(pyrazin-2-yl)hydrazine

Downstream raw materials:

tert-butyl 3-(trifluoromethyl)-5,6-dihydro-1,2,4-triazolo[4,3-a]pyrazine-7(8H)-carboxylate

(S)-3-hydroxy-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(R)-3-(methoxyamino)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(R,R)-N-benzyl-N-(α-methylbenzyl)-1-(2',4',5'-trifluorophenyl)-4-oxo-4-{3''-(trifluoromethyl)-5'',6''-dihydro-1'',2'',4''-triazolo[4,3-α]pyrazin-7''(8''H)-yl}butan-2-amine

Refernces

• 1、 -. "Quinoline compound Preparation method and application thereof". Paragraph 0047; 0076-0078. . Retrieved 2021/10/27.
• 2、 -. "Medicinal salt of quinoline TGF-beta1 inhibitor and preparation method thereof". Paragraph 0044; 0073-0075. . Retrieved 2021/10/27.