ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate

C12H9F3N2O3S — CID 107305811

IUPACethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C12H9F3N2O3S/c1-2-19-9(18)7-3-5-8(6-4-7)20-11-16-10(17-21-11)12(13,14)15/h3-6H,2H2,1H3
InChIKeyFQIQRGQGLMZZQY-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.53
Rot. Bonds4

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

ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate (PubChem CID 107305811) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
PubChem CID107305811
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Nameethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C12H9F3N2O3S/c1-2-19-9(18)7-3-5-8(6-4-7)20-11-16-10(17-21-11)12(13,14)15/h3-6H,2H2,1H3
InChIKeyFQIQRGQGLMZZQY-UHFFFAOYSA-N
XLogP3.53
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate (CID 107305811) is ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The InChIKey is FQIQRGQGLMZZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-2-19-9(18)7-3-5-8(6-4-7)20-11-16-10(17-21-11)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate?
ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate has a molecular weight of 318.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 107305811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).