ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate

C13H9F3N4O2S — CID 95909490

IUPACethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C13H9F3N4O2S/c1-2-22-10(21)8-5-3-4-7(6-8)9-19-20-11(13(14,15)16)17-18-12(20)23-9/h3-6H,2H2,1H3
InChIKeyOOLUNJGUXMMWNT-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.05
Rot. Bonds3

About ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate

ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 95909490) has the molecular formula C13H9F3N4O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
PubChem CID95909490
Molecular FormulaC13H9F3N4O2S
Molecular Weight342.30 g/mol
Exact Mass342.04
IUPAC Nameethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C13H9F3N4O2S/c1-2-22-10(21)8-5-3-4-7(6-8)9-19-20-11(13(14,15)16)17-18-12(20)23-9/h3-6H,2H2,1H3
InChIKeyOOLUNJGUXMMWNT-UHFFFAOYSA-N
XLogP3.05
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (CID 95909490) is ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is CCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The InChIKey is OOLUNJGUXMMWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S/c1-2-22-10(21)8-5-3-4-7(6-8)9-19-20-11(13(14,15)16)17-18-12(20)23-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 342.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 95909490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).