3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

C16H13FN2O3S — CID 136525561

IUPAC3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C16H13FN2O3S/c1-23(20,21)14-8-4-12(5-9-14)16-18-15(19-22-16)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyXLJRKBHTUYLBOS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.87
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 136525561) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID136525561
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C16H13FN2O3S/c1-23(20,21)14-8-4-12(5-9-14)16-18-15(19-22-16)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3
InChIKeyXLJRKBHTUYLBOS-UHFFFAOYSA-N
XLogP2.87
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (CID 136525561) is 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is XLJRKBHTUYLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-23(20,21)14-8-4-12(5-9-14)16-18-15(19-22-16)10-11-2-6-13(17)7-3-11/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 332.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 136525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).