3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one

Base Information

• Chemical Name: 3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one
• CAS No.: 82507-66-2
• Molecular Formula: C9H9N3O
• Molecular Weight: 175.18700
• DSSTox Substance ID: DTXSID70447600
• Nikkaji Number: J1.164.354J
• Wikidata: Q82266474
• Mol file: 82507-66-2.mol

Synonyms:82507-66-2;3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one;3-Phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one;3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one;1,2,4-Triazin-6(1H)-one, 2,5-dihydro-3-phenyl-;SCHEMBL4361638;SCHEMBL11825490;DTXSID70447600;CEZGNBGROCJEAQ-UHFFFAOYSA-N;SB73657;FT-0760129;A922895;4,5-Dihydro-3-phenyl-1,2,4-triazine-6(1H)-one

Chemical Property of 3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one

Chemical Property:

• PSA: 56.98000
• LogP: 0.10790
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.074561919
• Heavy Atom Count: 13
• Complexity: 231

Purity/Quality:

97% ^*data from raw suppliers

3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NNC(=N1)C2=CC=CC=C2

Technology Process of 3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one

There total 7 articles about 3-Phenyl-1,2-dihydro-1,2,4-triazin-6(5H)-one 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: 79.0%

N-(thiobenzoyl)glycine ethyl ester (87386-07-0) → 1,4,5-trihydro-3-pheny<1,2,4>triazin-6(2H)-one (82507-66-2)

Guidance literature:

With hydrazine hydrate; In 1,4-dioxane; at 100 ℃; for 1h;

DOI:10.1016/S0040-4020(01)91595-9

Reference yield: 59.0%

N-(chlorophenylmethylene)glycine ethyl ester → 1,4,5-trihydro-3-pheny<1,2,4>triazin-6(2H)-one (82507-66-2)

Guidance literature:

With hydrazine hydrate; In methanol; diethyl ether; at -78 - 20 ℃;

DOI:10.1071/CH99012

Reference yield: 46.0%

aminoacetic acid hydrazide (14379-80-7) + triethoxymethylbenzene (1663-61-2) → 1,4,5-trihydro-3-pheny<1,2,4>triazin-6(2H)-one (82507-66-2)

Guidance literature:

In N,N-dimethyl-formamide; for 3h; Heating;

upstream raw materials:

N-(thiobenzoyl)glycine ethyl ester

aminoacetic acid hydrazide

triethoxymethylbenzene

benzoyl chloride

Downstream raw materials:

6-chloro-3-phenyl-4,5-dihydro-1,2,4-triazine

1-methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one

3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-thione

3-phenyl-1,2,4-triazinone