structure of 5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol

5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol

CAS No.: 1000933-23-2
M. Wt: 156.21
M. Fa: C5H8N4S
InChI Key: AYGLNHBCKFNEAF-UHFFFAOYSA-N

Names and Identifiers of 1000933-23-2

CAS Number

1000933-23-2

EC Number

823-422-4

MDL Number

MFCD28394350

IUPAC Name

3-amino-4-cyclopropyl-1H-1,2,4-triazole-5-thione

InChI

InChI=1S/C5H8N4S/c6-4-7-8-5(10)9(4)3-1-2-3/h3H,1-2H2,(H2,6,7)(H,8,10)

InChIKey

AYGLNHBCKFNEAF-UHFFFAOYSA-N

Canonical SMILES

C1CC1N2C(=NNC2=S)N

UNSPSC Code

12352100

Physical and chemical properties of 1000933-23-2

Boiling Point

250.4±23.0 °C(Predicted)

Density

1.91±0.1 g/cm3(Predicted)

H Bond Acceptors

2

H Bond Donors

2

LogP

0.742872903

Molecular Formula

C5H8N4S

Molecular Weight

156.21

Safety Information of 1000933-23-2

Pictograms

Signal Word

 Warning

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

Applications of 1000933-23-2

5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol has various applications across different fields:

  • Medicinal Chemistry: Its biological activities make it a candidate for drug development targeting specific diseases.
  • Agricultural Chemicals: Potential use as an agrochemical due to its interaction with plant enzymes.
  • Material Science: Its unique properties may lend themselves to applications in developing new materials .

Interaction Studies of 1000933-23-2

Interaction studies focus on understanding how 5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol binds with biological targets. Techniques such as molecular docking and enzyme assays are commonly used to elucidate these interactions. These studies are crucial for developing derivatives with improved efficacy and specificity for therapeutic applications .

Biological Activity of 1000933-23-2

The compound exhibits significant biological activity due to its ability to interact with various biomolecules. It has been shown to influence enzyme activity, cellular signaling pathways, and gene expression. For instance, it can modulate the activity of kinases and phosphatases, affecting signal transduction processes. Additionally, its thiol group allows it to form covalent bonds with cysteine residues in proteins, potentially inhibiting enzyme functions .

Molecular Mechanism

At the molecular level, 5-amino-4-cyclopropyl-4H-1,2,4-triazole-3-thiol interacts with specific enzymes and receptors. This interaction can lead to either inhibition or activation of their activities, depending on the biological context. The compound's ability to bind to key proteins in cellular pathways suggests potential therapeutic applications .