ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate

C8H6F3N3O2S — CID 107306328

IUPACethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
SMILESCCOC(=O)C(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H6F3N3O2S/c1-2-16-6(15)4(3-12)5-13-7(14-17-5)8(9,10)11/h4H,2H2,1H3
InChIKeyOTCAFMHTIAVHRB-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.73
Rot. Bonds3

About ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate

ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate (PubChem CID 107306328) has the molecular formula C8H6F3N3O2S and a molecular weight of 265.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
PubChem CID107306328
Molecular FormulaC8H6F3N3O2S
Molecular Weight265.22 g/mol
Exact Mass265.01
IUPAC Nameethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate
SMILESCCOC(=O)C(C#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H6F3N3O2S/c1-2-16-6(15)4(3-12)5-13-7(14-17-5)8(9,10)11/h4H,2H2,1H3
InChIKeyOTCAFMHTIAVHRB-UHFFFAOYSA-N
XLogP1.73
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate (CID 107306328) is ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate is CCOC(=O)C(C#N)c1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate?
The InChIKey is OTCAFMHTIAVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O2S/c1-2-16-6(15)4(3-12)5-13-7(14-17-5)8(9,10)11/h4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate?
ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate has a molecular weight of 265.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]acetate is sourced from PubChem (CID 107306328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).