5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C20H15FN4OS2 — CID 46329579

IUPAC5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3ccc(-c4ccc(F)cc4)nn3)n2)cc1
InChIInChI=1S/C20H15FN4OS2/c1-27-16-8-4-14(5-9-16)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)13-2-6-15(21)7-3-13/h2-11H,12H2,1H3
InChIKeyFQSFFFSJFLAGRA-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.35
Rot. Bonds6

About 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 46329579) has the molecular formula C20H15FN4OS2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID46329579
Molecular FormulaC20H15FN4OS2
Molecular Weight410.50 g/mol
Exact Mass410.07
IUPAC Name5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3ccc(-c4ccc(F)cc4)nn3)n2)cc1
InChIInChI=1S/C20H15FN4OS2/c1-27-16-8-4-14(5-9-16)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)13-2-6-15(21)7-3-13/h2-11H,12H2,1H3
InChIKeyFQSFFFSJFLAGRA-UHFFFAOYSA-N
XLogP5.35
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 46329579) is 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(CSc3ccc(-c4ccc(F)cc4)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is FQSFFFSJFLAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS2/c1-27-16-8-4-14(5-9-16)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)13-2-6-15(21)7-3-13/h2-11H,12H2,1H3.
What are the key properties of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 410.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).