structure of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

1H-Tetrazole,1-(1-methylethyl)-(9CI)

CAS No.: 100114-32-7
M. Wt: 112.13300
M. Fa: C4H8N4
InChI Key: GTWDTTSNSJEVDI-UHFFFAOYSA-N
Appearance: Light Yellow Liquid

Names and Identifiers of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

CAS Number

100114-32-7

IUPAC Name

1-propan-2-yltetrazole

InChI

InChI=1S/C4H8N4/c1-4(2)8-3-5-6-7-8/h3-4H,1-2H3

InChIKey

GTWDTTSNSJEVDI-UHFFFAOYSA-N

Canonical SMILES

CC(C)N1C=NN=N1

Physical and chemical properties of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

Exact Mass

112.07500

LogP

0.25400

Molecular Formula

C4H8N4

Molecular Weight

112.13300

PSA

43.60000

Applications of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

1H-Tetrazole,1-(1-methylethyl)-(9CI) has several applications across different fields:

  • Pharmaceuticals: Its derivatives are explored for use as pharmaceutical agents due to their biological activities.
  • Agricultural Chemicals: Some tetrazole compounds are used in agrochemicals for their herbicidal properties.
  • Material Science: The unique properties of tetrazoles make them suitable for developing new materials, including polymers and coatings.

Interaction Studies of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

Interaction studies involving 1H-tetrazole derivatives focus on their binding affinity and mechanism of action with various biological targets. These studies often employ techniques such as:

  • Molecular Docking: To predict how these compounds interact with specific proteins or enzymes.
  • In vitro Assays: To evaluate the biological activity and efficacy against different pathogens or cancer cell lines.
  • Toxicological Studies: To assess safety profiles and potential side effects associated with these compounds.

Biological Activity of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

Research indicates that 1H-tetrazole derivatives exhibit various biological activities, including:

  • Antimicrobial Properties: Some studies have shown that tetrazole compounds possess antimicrobial activity against certain bacteria and fungi.
  • Anticancer Activity: Certain derivatives have been investigated for their potential anticancer properties, targeting specific cancer cell lines.
  • Anti-inflammatory Effects: There is evidence suggesting that some tetrazole compounds may exhibit anti-inflammatory effects, making them candidates for therapeutic applications in inflammatory diseases.

Retrosynthesis analysis of 1H-Tetrazole,1-(1-methylethyl)-(9CI)

  • Route#1

    Cas:78-84-2
    Cas:100114-32-7
  • Route#2

    Cas:75-31-0
    Cas:100114-32-7