3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C11H12F3N3O3 — CID 14898764

IUPAC3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESC=Cc1noc(C2=CCCNC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O.C2HF3O2/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-2(4,5)1(6)7/h2,4,10H,1,3,5-6H2;(H,6,7)
InChIKeyZMCGGRKBDXIIMI-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.72
Rot. Bonds2

About 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 14898764) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID14898764
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESC=Cc1noc(C2=CCCNC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H11N3O.C2HF3O2/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-2(4,5)1(6)7/h2,4,10H,1,3,5-6H2;(H,6,7)
InChIKeyZMCGGRKBDXIIMI-UHFFFAOYSA-N
XLogP1.72
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 14898764) is 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is C=Cc1noc(C2=CCCNC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZMCGGRKBDXIIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O.C2HF3O2/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-2(4,5)1(6)7/h2,4,10H,1,3,5-6H2;(H,6,7).
What are the key properties of 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 291.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 14898764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).