5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C22H17F3N4O2S — CID 46329557

IUPAC5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2ccc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)nn2)cc1
InChIInChI=1S/C22H17F3N4O2S/c1-2-30-17-8-6-14(7-9-17)18-10-11-20(28-27-18)32-13-19-26-21(29-31-19)15-4-3-5-16(12-15)22(23,24)25/h3-12H,2,13H2,1H3
InChIKeyVXYHNHNYSYOFRH-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.90
Rot. Bonds7

About 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46329557) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46329557
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2ccc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)nn2)cc1
InChIInChI=1S/C22H17F3N4O2S/c1-2-30-17-8-6-14(7-9-17)18-10-11-20(28-27-18)32-13-19-26-21(29-31-19)15-4-3-5-16(12-15)22(23,24)25/h3-12H,2,13H2,1H3
InChIKeyVXYHNHNYSYOFRH-UHFFFAOYSA-N
XLogP5.90
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46329557) is 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCOc1ccc(-c2ccc(SCc3nc(-c4cccc(C(F)(F)F)c4)no3)nn2)cc1.
What is the InChIKey of 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is VXYHNHNYSYOFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-2-30-17-8-6-14(7-9-17)18-10-11-20(28-27-18)32-13-19-26-21(29-31-19)15-4-3-5-16(12-15)22(23,24)25/h3-12H,2,13H2,1H3.
What are the key properties of 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 458.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-ethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).