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

C11H7F3N2O4S — CID 107305792

IUPAC3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H7F3N2O4S/c1-19-7-4-5(8(17)18)2-3-6(7)20-10-15-9(16-21-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyDTMNFXZDIPQHDN-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.06
Rot. Bonds4

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

3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (PubChem CID 107305792) has the molecular formula C11H7F3N2O4S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
PubChem CID107305792
Molecular FormulaC11H7F3N2O4S
Molecular Weight320.25 g/mol
Exact Mass320.01
IUPAC Name3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H7F3N2O4S/c1-19-7-4-5(8(17)18)2-3-6(7)20-10-15-9(16-21-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyDTMNFXZDIPQHDN-UHFFFAOYSA-N
XLogP3.06
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (CID 107305792) is 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is COc1cc(C(=O)O)ccc1Oc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The InChIKey is DTMNFXZDIPQHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S/c1-19-7-4-5(8(17)18)2-3-6(7)20-10-15-9(16-21-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid has a molecular weight of 320.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 107305792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).