5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

C15H11N3O4S — CID 1484238

IUPAC5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H11N3O4S/c1-23(21)13-5-3-2-4-12(13)15-16-14(17-22-15)10-6-8-11(9-7-10)18(19)20/h2-9H,1H3
InChIKeyAONWFXJQSRTWMF-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.05
Rot. Bonds4

About 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 1484238) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID1484238
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCS(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H11N3O4S/c1-23(21)13-5-3-2-4-12(13)15-16-14(17-22-15)10-6-8-11(9-7-10)18(19)20/h2-9H,1H3
InChIKeyAONWFXJQSRTWMF-UHFFFAOYSA-N
XLogP3.05
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 1484238) is 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is CS(=O)c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is AONWFXJQSRTWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-23(21)13-5-3-2-4-12(13)15-16-14(17-22-15)10-6-8-11(9-7-10)18(19)20/h2-9H,1H3.
What are the key properties of 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 329.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1484238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).