CAS 447-00-7

3,4-Dihydro-6-phenyl-3-thioxo-1,2,4-triazin-5(2H)-one

Description:

3,4-Dihydro-6-phenyl-3-thioxo-1,2,4-triazin-5(2H)-one, with the CAS number 447-00-7, is a heterocyclic compound featuring a triazine ring structure. This compound is characterized by the presence of a thioxo group, which contributes to its reactivity and potential biological activity. The phenyl group attached to the triazine ring enhances its lipophilicity, which may influence its interaction with biological systems. The compound exhibits a range of chemical properties, including potential acidity and basicity due to the functional groups present. It may also participate in various chemical reactions typical of thiazolidine derivatives, such as nucleophilic substitutions or cycloadditions. The presence of the thioxo moiety suggests potential applications in medicinal chemistry, particularly in the development of pharmaceuticals, as compounds with similar structures have been investigated for their antimicrobial and anti-inflammatory properties. However, specific applications and biological activities would require further empirical studies to elucidate its efficacy and safety profiles.

Formula: C₉H₇N₃OS

InChI: InChI=1S/C9H7N3OS/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)

InChI key: InChIKey=WAQGGKJKDGJEEA-UHFFFAOYSA-N

SMILES: O=C1C(C2=CC=CC=C2)=NNC(=S)N1

Synonyms:

• 1,2,4-Triazin-5-Ol, 3-Mercapto-6-Phenyl-
• 1,2,4-triazin-5(2H)-one, 3,4-dihydro-6-phenyl-3-thioxo-
• 3,4-Dihydro-6-phenyl-3-thioxo-1,2,4-triazin-5(2H)-one
• as-Triazine-3,5(2H,4H)-dione, 6-phenyl-3-thio-

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

CAS: 447-00-7

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

Purity: ≥95%

Molecular weight: 205.24g/mol

Ref: 54-OR9555

6-phenyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

CAS: 447-00-7

Purity: 98%

Molecular weight: 205.2400055

Ref: 10-F773884

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

CAS: 447-00-7

The spectral and crystallographic properties of 6-phenyl-3-thio-1,2,4-triazin-5(2H)-one were investigated in order to elucidate the molecular structures. The crystal structure of this compound was determined by x-ray crystallography. The compound is a regioisomeric mixture of two chiral isomers that are mirror images of each other. 6PST has a molecular formula of C8H6NOS and a molecular weight of 172.14 g/mol. It has been shown that the compound can be prepared by condensation reaction between 2-(phenylsulfanyl)ethanol and ethylenecarbonate. The spectroscopic studies revealed that it possesses an absorption band at 418 nm in the ultraviolet region. The crosslinked structure of this molecule was also studied using infrared spectroscopy, which showed presence of hydrogen bonds in the molecule.

Formula: C₉H₇N₃OS

Purity: Min. 95%

Molecular weight: 205.24 g/mol

Ref: 3D-AAA44700