ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

C10H9F3N4O2S — CID 176893500

IUPACethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C10H9F3N4O2S/c1-2-19-8(18)4-20-9-15-7-3-6(10(11,12)13)14-5-17(7)16-9/h3,5H,2,4H2,1H3
InChIKeyJGGAGFYURPUMOI-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate

ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 176893500) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID176893500
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Nameethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C10H9F3N4O2S/c1-2-19-8(18)4-20-9-15-7-3-6(10(11,12)13)14-5-17(7)16-9/h3,5H,2,4H2,1H3
InChIKeyJGGAGFYURPUMOI-UHFFFAOYSA-N
XLogP1.80
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate (CID 176893500) is ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is JGGAGFYURPUMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-2-19-8(18)4-20-9-15-7-3-6(10(11,12)13)14-5-17(7)16-9/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate?
ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 306.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 176893500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).