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

C16H11F3N2O3S — CID 1486785

IUPAC5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H11F3N2O3S/c1-25(22,23)13-5-3-2-4-12(13)15-20-14(21-24-15)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3
InChIKeyFBHABSKGBKEYIN-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.83
Rot. Bonds3

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

5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 1486785) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID1486785
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C16H11F3N2O3S/c1-25(22,23)13-5-3-2-4-12(13)15-20-14(21-24-15)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3
InChIKeyFBHABSKGBKEYIN-UHFFFAOYSA-N
XLogP3.83
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 1486785) is 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is FBHABSKGBKEYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-25(22,23)13-5-3-2-4-12(13)15-20-14(21-24-15)10-6-8-11(9-7-10)16(17,18)19/h2-9H,1H3.
What are the key properties of 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 368.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1486785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).