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

C19H11BrF2N4OS — CID 46507443

IUPAC3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1Br
InChIInChI=1S/C19H11BrF2N4OS/c20-13-9-11(5-6-15(13)22)19-23-17(27-26-19)10-28-18-8-7-16(24-25-18)12-3-1-2-4-14(12)21/h1-9H,10H2
InChIKeyLFHRONSUUWMOSR-UHFFFAOYSA-N
MW461.29 g/mol
LogP5.53
Rot. Bonds5

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

3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46507443) has the molecular formula C19H11BrF2N4OS and a molecular weight of 461.29 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID46507443
Molecular FormulaC19H11BrF2N4OS
Molecular Weight461.29 g/mol
Exact Mass459.98
IUPAC Name3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1Br
InChIInChI=1S/C19H11BrF2N4OS/c20-13-9-11(5-6-15(13)22)19-23-17(27-26-19)10-28-18-8-7-16(24-25-18)12-3-1-2-4-14(12)21/h1-9H,10H2
InChIKeyLFHRONSUUWMOSR-UHFFFAOYSA-N
XLogP5.53
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.29
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 46507443) is 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Fc1ccc(-c2noc(CSc3ccc(-c4ccccc4F)nn3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is LFHRONSUUWMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N4OS/c20-13-9-11(5-6-15(13)22)19-23-17(27-26-19)10-28-18-8-7-16(24-25-18)12-3-1-2-4-14(12)21/h1-9H,10H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 461.29 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46507443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).