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

C9H5F3N2O3S — CID 91300697

IUPAC3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)7-3-1-6(2-4-7)8-13-5-17-14-8/h1-5H
InChIKeyAGEOKRYKHCSEPC-UHFFFAOYSA-N
MW278.21 g/mol
LogP2.03
Rot. Bonds2

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

3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole (PubChem CID 91300697) has the molecular formula C9H5F3N2O3S and a molecular weight of 278.21 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
PubChem CID91300697
Molecular FormulaC9H5F3N2O3S
Molecular Weight278.21 g/mol
Exact Mass278.00
IUPAC Name3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)7-3-1-6(2-4-7)8-13-5-17-14-8/h1-5H
InChIKeyAGEOKRYKHCSEPC-UHFFFAOYSA-N
XLogP2.03
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole (CID 91300697) is 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(-c2ncon2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is AGEOKRYKHCSEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)7-3-1-6(2-4-7)8-13-5-17-14-8/h1-5H.
What are the key properties of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole?
3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 278.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).