structure of 1-methyl-1H-1,2,4-triazole-5-carbaldehyde

1-methyl-1H-1,2,4-triazole-5-carbaldehyde

CAS No.: 99651-37-3
M. Wt: 111.10200
M. Fa: C4H5N3O
InChI Key: OJBNZAZUTPLWDT-UHFFFAOYSA-N
Appearance: Pale-yellow Liquid

Names and Identifiers of 99651-37-3

CAS Number

99651-37-3

EC Number

820-070-3

MDL Number

MFCD12400823

IUPAC Name

2-methyl-1,2,4-triazole-3-carbaldehyde

InChI

InChI=1S/C4H5N3O/c1-7-4(2-8)5-3-6-7/h2-3H,1H3

InChIKey

OJBNZAZUTPLWDT-UHFFFAOYSA-N

Canonical SMILES

CN1C(=NC=N1)C=O

UNSPSC Code

12352100

Physical and chemical properties of 99651-37-3

Acidity coefficient

1.38±0.10(Predicted)

Boiling Point

50-70 °C

Density

1.31±0.1 g/cm3(Predicted)

Exact Mass

111.04300

Molecular Formula

C4H5N3O

Molecular Weight

111.10200

PSA

47.78000

Safety Information of 99651-37-3

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 99651-37-3

The applications of 1-methyl-1H-1,2,4-triazole-5-carbaldehyde are diverse:

  • Pharmaceuticals: It serves as a building block for synthesizing complex pharmaceutical compounds.
  • Agriculture: The compound is utilized in developing agrochemicals due to its biological activity.
  • Materials Science: It is used in producing polymers and dyes.

These applications highlight its significance in both research and industry.

Interaction Studies of 99651-37-3

Interaction studies have shown that 1-methyl-1H-1,2,4-triazole-5-carbaldehyde can form stable complexes with metal ions. This property is particularly useful in coordination chemistry where it can act as a ligand. Additionally, its ability to form hydrogen bonds suggests potential interactions with biological macromolecules such as proteins or nucleic acids.

Biological Activity of 99651-37-3

Research indicates that 1-methyl-1H-1,2,4-triazole-5-carbaldehyde exhibits biological activities that may include antimicrobial and antifungal properties. Its structure allows it to interact with biological targets, potentially inhibiting specific enzymes or pathways involved in microbial growth. Studies have shown that compounds in the triazole family can serve as effective enzyme inhibitors, making this compound of interest in medicinal chemistry.

Physical sample testing spectrum (NMR) of 99651-37-3

Physical sample testing spectrum (NMR) of 99651-37-3

Retrosynthesis analysis of 99651-37-3

  • Route#1

    Cas:6086-21-1
    Cas:99651-37-3