3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole

C9H5F3N2O2S — CID 91478150

IUPAC3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(c1ccc(-c2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)17(15)7-3-1-6(2-4-7)8-13-5-16-14-8/h1-5H
InChIKeyOLESVHMGLPZJCW-UHFFFAOYSA-N
MW262.21 g/mol
LogP2.36
Rot. Bonds2

About 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole

3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole (PubChem CID 91478150) has the molecular formula C9H5F3N2O2S and a molecular weight of 262.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole
PubChem CID91478150
Molecular FormulaC9H5F3N2O2S
Molecular Weight262.21 g/mol
Exact Mass262.00
IUPAC Name3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(c1ccc(-c2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)17(15)7-3-1-6(2-4-7)8-13-5-16-14-8/h1-5H
InChIKeyOLESVHMGLPZJCW-UHFFFAOYSA-N
XLogP2.36
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole (CID 91478150) is 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole is O=S(c1ccc(-c2ncon2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is OLESVHMGLPZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2S/c10-9(11,12)17(15)7-3-1-6(2-4-7)8-13-5-16-14-8/h1-5H.
What are the key properties of 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole?
3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 262.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfinyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91478150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).