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

C19H12BrFN4OS — CID 50785897

IUPAC3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1
InChIInChI=1S/C19H12BrFN4OS/c20-14-5-1-13(2-6-14)19-22-17(26-25-19)11-27-18-10-9-16(23-24-18)12-3-7-15(21)8-4-12/h1-10H,11H2
InChIKeyDPIVPJCGAOXKOT-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.39
Rot. Bonds5

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

3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 50785897) has the molecular formula C19H12BrFN4OS and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID50785897
Molecular FormulaC19H12BrFN4OS
Molecular Weight443.30 g/mol
Exact Mass441.99
IUPAC Name3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1
InChIInChI=1S/C19H12BrFN4OS/c20-14-5-1-13(2-6-14)19-22-17(26-25-19)11-27-18-10-9-16(23-24-18)12-3-7-15(21)8-4-12/h1-10H,11H2
InChIKeyDPIVPJCGAOXKOT-UHFFFAOYSA-N
XLogP5.39
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 50785897) is 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Fc1ccc(-c2ccc(SCc3nc(-c4ccc(Br)cc4)no3)nn2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DPIVPJCGAOXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4OS/c20-14-5-1-13(2-6-14)19-22-17(26-25-19)11-27-18-10-9-16(23-24-18)12-3-7-15(21)8-4-12/h1-10H,11H2.
What are the key properties of 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 443.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50785897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).