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

C19H12ClFN4OS — CID 50785893

IUPAC5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4cccc(Cl)c4)nn3)n2)cc1
InChIInChI=1S/C19H12ClFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2
InChIKeyVRFVURAXMGLDKD-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.28
Rot. Bonds5

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

5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 50785893) has the molecular formula C19H12ClFN4OS and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID50785893
Molecular FormulaC19H12ClFN4OS
Molecular Weight398.85 g/mol
Exact Mass398.04
IUPAC Name5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4cccc(Cl)c4)nn3)n2)cc1
InChIInChI=1S/C19H12ClFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2
InChIKeyVRFVURAXMGLDKD-UHFFFAOYSA-N
XLogP5.28
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 50785893) is 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CSc3ccc(-c4cccc(Cl)c4)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is VRFVURAXMGLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2.
What are the key properties of 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 398.85 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-chlorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50785893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).