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

C17H10F6N2O3S — CID 1486787

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H10F6N2O3S/c1-29(26,27)13-5-3-2-4-12(13)15-24-14(25-28-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyPSCSDIDONWTWSP-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.84
Rot. Bonds3

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

3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 1486787) has the molecular formula C17H10F6N2O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID1486787
Molecular FormulaC17H10F6N2O3S
Molecular Weight436.33 g/mol
Exact Mass436.03
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C17H10F6N2O3S/c1-29(26,27)13-5-3-2-4-12(13)15-24-14(25-28-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
InChIKeyPSCSDIDONWTWSP-UHFFFAOYSA-N
XLogP4.84
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole (CID 1486787) is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole is CS(=O)(=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-methylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is PSCSDIDONWTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O3S/c1-29(26,27)13-5-3-2-4-12(13)15-24-14(25-28-15)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-methylsulfonylphenyl)-1,2,4-oxadiazole?
3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 436.33 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1486787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).