7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C21H13F4N7O2 — CID 95921244

About 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 95921244) has the molecular formula C21H13F4N7O2 and a molecular weight of 471.37 g/mol. Its IUPAC name is 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
• PubChem CID: 95921244
• Molecular Formula: C21H13F4N7O2
• Molecular Weight: 471.37 g/mol
• Exact Mass: 471.11
• IUPAC Name: 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
• SMILES: O=c1n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2nc(Nc3ccc(F)cc3)ccn12
• InChI: InChI=1S/C21H13F4N7O2/c22-14-4-6-15(7-5-14)26-16-8-9-31-19(27-16)29-32(20(31)33)11-17-28-18(30-34-17)12-2-1-3-13(10-12)21(23,24)25/h1-10H,11H2,(H,26,27,29)
• InChIKey: AGDREPSWXJJWNJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 103.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.37
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?

The IUPAC name of 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 95921244) is 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

What is the SMILES notation for 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?

The canonical SMILES for 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=c1n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2nc(Nc3ccc(F)cc3)ccn12.

What is the InChIKey of 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?

The InChIKey is AGDREPSWXJJWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N7O2/c22-14-4-6-15(7-5-14)26-16-8-9-31-19(27-16)29-32(20(31)33)11-17-28-18(30-34-17)12-2-1-3-13(10-12)21(23,24)25/h1-10H,11H2,(H,26,27,29).

What are the key properties of 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?

7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 471.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 95921244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).