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Antifungal agent 74

CAT: 0804-HY-156251Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifungal agent 74 (compound 3c) is a potent antifungal agent that displays excellent fungicidal activity against C. arachidicola and R. solani. Antifungal agent 74 exerts its fungicidal activity by disrupting steroid biosynthesis and ribosome biogenesis in eukaryotes[1].
CAS Number
2856379-97-8
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antifungal-agent-74.html
Solubility
10 mM in DMSO
Smiles
ClC(Cl)(Cl)C1=NN2C=NN=C2S1
Molecular Formula
C4HCl3N4S
Molecular Weight
243.50
References & Citations
[1]Wei Gao, et al. CoMFA Directed Molecular Design for Significantly Improving Fungicidal Activity of Novel [1,2,4]-Triazolo-[3,4- b][1,3,4]-thiadizoles. J Agric Food Chem. 2023 Oct 4;71 (39) :14125-14136.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antifungal agent 74
CAS Number2856379-97-8
PubChem CID169450672
IUPAC Name6-(trichloromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Molecular FormulaC4HCl3N4S
Molecular Weight243.5
XLogP1.9
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity186
SMILES
C1=NN=C2N1N=C(S2)C(Cl)(Cl)Cl
InChI
InChI=1S/C4HCl3N4S/c5-4(6,7)2-10-11-1-8-9-3(11)12-2/h1H
InChIKey
DRGFPDFHBVFUCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 74
CAS: 2856379-97-8
CID: 169450672
Formula: C4HCl3N4S
MW: 243.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight243.5
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass241.898750
Monoisotopic Mass241.898750
Topological Polar Surface Area71.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes