2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium

Base Information

• Chemical Name: 2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium
• CAS No.: 21434-16-2
• Molecular Formula: C8H7N3O
• Molecular Weight: 161.163
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90702728
• Mol file: 21434-16-2.mol

Synonyms:DTXSID90702728;2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium

Chemical Property of 2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium

Chemical Property:

• PSA: 44.80000
• LogP: 0.55170
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.082386951
• Heavy Atom Count: 12
• Complexity: 291

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC=CC(C1)[N+]2=NC=NC2=O

Technology Process of 2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium

There total 14 articles about 2-(Cyclohex-2-en-1-yl)-3-oxo-3H-1,2,4-triazol-2-ium 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: 87.0%

1,3,5-Triazine (290-87-9) + α-chloroformyl phenylhydrazine hydrochloride → 1-phenyl-4,5-dihydro-1,2,4-triazol-5(1H)-one (21434-16-2)

Guidance literature:

In isopropyl alcohol; at 20 ℃; for 2h;

DOI:10.1002/jccs.200200037

Reference yield: 68.0%

phenylhydrazine hydrochloride (59-88-1) + Glyoxilic acid (298-12-4) → 1-phenyl-1H-1,2,4-triazol-5-one (21434-16-2)

Guidance literature:

With hydrogenchloride; diphenylphosphoranyl azide; triethylamine; In ethanol; water; toluene;

Reference yield: 68.0%

phenylhydrazonoacetic acid (6000-60-8,50705-97-0) → 1-phenyl-4,5-dihydro-1,2,4-triazol-5(1H)-one (21434-16-2)

Guidance literature:

With diphenylphosphoranyl azide; triethylamine; In toluene; for 1h; Heating;

upstream raw materials:

formic acid

2-phenylsemicarbazide

carbamic chloride

2-formyl-1-phenylhydrazine

Downstream raw materials:

2-[(1R,2S)-2-(2,4-difluorophenyl)-2,3-epoxy-1-methylpropyl]-4-[4-(2,2,2-trifluoroethoxy)phenyl]-3(2H,4H)-1,2,4-triazolone

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