4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid

C10H5F3N2O3S — CID 107305790

IUPAC4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)8-14-9(19-15-8)18-6-3-1-5(2-4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyGRRSYZNUNNXRGP-UHFFFAOYSA-N
MW290.22 g/mol
LogP3.05
Rot. Bonds3

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

4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (PubChem CID 107305790) has the molecular formula C10H5F3N2O3S and a molecular weight of 290.22 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
PubChem CID107305790
Molecular FormulaC10H5F3N2O3S
Molecular Weight290.22 g/mol
Exact Mass290.00
IUPAC Name4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H5F3N2O3S/c11-10(12,13)8-14-9(19-15-8)18-6-3-1-5(2-4-6)7(16)17/h1-4H,(H,16,17)
InChIKeyGRRSYZNUNNXRGP-UHFFFAOYSA-N
XLogP3.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (CID 107305790) is 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The InChIKey is GRRSYZNUNNXRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3S/c11-10(12,13)8-14-9(19-15-8)18-6-3-1-5(2-4-6)7(16)17/h1-4H,(H,16,17).
What are the key properties of 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid has a molecular weight of 290.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 107305790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).