3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid

C11H5F3N4O2S — CID 71296725

IUPAC3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C11H5F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-2-1-3-6(4-5)8(19)20/h1-4H,(H,19,20)
InChIKeyWLSYQHNVEBPXCR-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.57
Rot. Bonds2

About 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid

3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 71296725) has the molecular formula C11H5F3N4O2S and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
PubChem CID71296725
Molecular FormulaC11H5F3N4O2S
Molecular Weight314.25 g/mol
Exact Mass314.01
IUPAC Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C11H5F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-2-1-3-6(4-5)8(19)20/h1-4H,(H,19,20)
InChIKeyWLSYQHNVEBPXCR-UHFFFAOYSA-N
XLogP2.57
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 71296725) is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid is O=C(O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The InChIKey is WLSYQHNVEBPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-2-1-3-6(4-5)8(19)20/h1-4H,(H,19,20).
What are the key properties of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid?
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 314.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 71296725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).