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

C20H15FN4OS2 — CID 46329620

IUPAC5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1
InChIInChI=1S/C20H15FN4OS2/c1-27-14-8-6-13(7-9-14)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3
InChIKeyOLYVAJLOKQJFPI-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.35
Rot. Bonds6

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

5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 46329620) has the molecular formula C20H15FN4OS2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID46329620
Molecular FormulaC20H15FN4OS2
Molecular Weight410.50 g/mol
Exact Mass410.07
IUPAC Name5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1
InChIInChI=1S/C20H15FN4OS2/c1-27-14-8-6-13(7-9-14)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3
InChIKeyOLYVAJLOKQJFPI-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-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 46329620) is 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is OLYVAJLOKQJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS2/c1-27-14-8-6-13(7-9-14)20-22-18(26-25-20)12-28-19-11-10-17(23-24-19)15-4-2-3-5-16(15)21/h2-11H,12H2,1H3.
What are the key properties of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[[6-(2-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-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).