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

C20H12F4N4OS — CID 46329575

IUPAC5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nn2)cc1
InChIInChI=1S/C20H12F4N4OS/c21-15-7-3-12(4-8-15)16-9-10-18(27-26-16)30-11-17-25-19(28-29-17)13-1-5-14(6-2-13)20(22,23)24/h1-10H,11H2
InChIKeyXLBZIYBBZFLOIO-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.64
Rot. Bonds5

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

5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46329575) has the molecular formula C20H12F4N4OS and a molecular weight of 432.40 g/mol. Its IUPAC name is 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46329575
Molecular FormulaC20H12F4N4OS
Molecular Weight432.40 g/mol
Exact Mass432.07
IUPAC Name5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nn2)cc1
InChIInChI=1S/C20H12F4N4OS/c21-15-7-3-12(4-8-15)16-9-10-18(27-26-16)30-11-17-25-19(28-29-17)13-1-5-14(6-2-13)20(22,23)24/h1-10H,11H2
InChIKeyXLBZIYBBZFLOIO-UHFFFAOYSA-N
XLogP5.64
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46329575) is 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Fc1ccc(-c2ccc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)nn2)cc1.
What is the InChIKey of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XLBZIYBBZFLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4OS/c21-15-7-3-12(4-8-15)16-9-10-18(27-26-16)30-11-17-25-19(28-29-17)13-1-5-14(6-2-13)20(22,23)24/h1-10H,11H2.
What are the key properties of 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 432.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).