ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C13H9F3N4O2S — CID 771934

IUPACethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H9F3N4O2S/c1-2-22-11(21)10-18-12-17-7(8-4-3-5-23-8)6-9(13(14,15)16)20(12)19-10/h3-6H,2H2,1H3
InChIKeyVEHORCUNEBEXNN-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.05
Rot. Bonds3

About ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 771934) has the molecular formula C13H9F3N4O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID771934
Molecular FormulaC13H9F3N4O2S
Molecular Weight342.30 g/mol
Exact Mass342.04
IUPAC Nameethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H9F3N4O2S/c1-2-22-11(21)10-18-12-17-7(8-4-3-5-23-8)6-9(13(14,15)16)20(12)19-10/h3-6H,2H2,1H3
InChIKeyVEHORCUNEBEXNN-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

Analyze ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 771934) is ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VEHORCUNEBEXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S/c1-2-22-11(21)10-18-12-17-7(8-4-3-5-23-8)6-9(13(14,15)16)20(12)19-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 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 5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 771934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).