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

C20H12F4N4O2S — CID 46329621

IUPAC5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-c1ccc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1
InChIInChI=1S/C20H12F4N4O2S/c21-15-4-2-1-3-14(15)16-9-10-18(27-26-16)31-11-17-25-19(28-30-17)12-5-7-13(8-6-12)29-20(22,23)24/h1-10H,11H2
InChIKeyFFPGODCGUTWZCZ-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.52
Rot. Bonds6

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

5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46329621) has the molecular formula C20H12F4N4O2S and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46329621
Molecular FormulaC20H12F4N4O2S
Molecular Weight448.40 g/mol
Exact Mass448.06
IUPAC Name5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-c1ccc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1
InChIInChI=1S/C20H12F4N4O2S/c21-15-4-2-1-3-14(15)16-9-10-18(27-26-16)31-11-17-25-19(28-30-17)12-5-7-13(8-6-12)29-20(22,23)24/h1-10H,11H2
InChIKeyFFPGODCGUTWZCZ-UHFFFAOYSA-N
XLogP5.52
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651
3-(2-bromophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786062
3-(2-chlorophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786090
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077357
5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 50785995
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8522890
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46329629
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46329621) is 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Fc1ccccc1-c1ccc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1.
What is the InChIKey of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is FFPGODCGUTWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O2S/c21-15-4-2-1-3-14(15)16-9-10-18(27-26-16)31-11-17-25-19(28-30-17)12-5-7-13(8-6-12)29-20(22,23)24/h1-10H,11H2.
What are the key properties of 5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 448.40 g/mol, XLogP of 5.52, 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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).