3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole

C17H10F6N2O2S — CID 1486786

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H10F6N2O2S/c1-28(26)13-5-3-2-4-12(13)15-24-14(25-27-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyPSEILGFONRWDBD-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.18
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole

3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole (PubChem CID 1486786) has the molecular formula C17H10F6N2O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole
PubChem CID1486786
Molecular FormulaC17H10F6N2O2S
Molecular Weight420.33 g/mol
Exact Mass420.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H10F6N2O2S/c1-28(26)13-5-3-2-4-12(13)15-24-14(25-27-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyPSEILGFONRWDBD-UHFFFAOYSA-N
XLogP5.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole (CID 1486786) is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole is CS(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole?
The InChIKey is PSEILGFONRWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O2S/c1-28(26)13-5-3-2-4-12(13)15-24-14(25-27-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole?
3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole has a molecular weight of 420.33 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfinylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1486786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).