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

C9H4F3N3O3 — CID 550571

IUPAC3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)8-13-7(14-18-8)5-2-1-3-6(4-5)15(16)17/h1-4H
InChIKeySFWRWZSCYBJCMH-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.66
Rot. Bonds2

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

3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 550571) has the molecular formula C9H4F3N3O3 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID550571
Molecular FormulaC9H4F3N3O3
Molecular Weight259.14 g/mol
Exact Mass259.02
IUPAC Name3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)8-13-7(14-18-8)5-2-1-3-6(4-5)15(16)17/h1-4H
InChIKeySFWRWZSCYBJCMH-UHFFFAOYSA-N
XLogP2.66
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 550571) is 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is SFWRWZSCYBJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O3/c10-9(11,12)8-13-7(14-18-8)5-2-1-3-6(4-5)15(16)17/h1-4H.
What are the key properties of 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 259.14 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 550571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).