5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole

C15H8F3N3O3 — CID 90676620

IUPAC5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)10-6-7-11(12(8-10)21(22)23)14-19-13(20-24-14)9-4-2-1-3-5-9/h1-8H
InChIKeyHYSGGTHXBVSQSL-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.33
Rot. Bonds3

About 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole

5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 90676620) has the molecular formula C15H8F3N3O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID90676620
Molecular FormulaC15H8F3N3O3
Molecular Weight335.24 g/mol
Exact Mass335.05
IUPAC Name5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C15H8F3N3O3/c16-15(17,18)10-6-7-11(12(8-10)21(22)23)14-19-13(20-24-14)9-4-2-1-3-5-9/h1-8H
InChIKeyHYSGGTHXBVSQSL-UHFFFAOYSA-N
XLogP4.33
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.33
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'}

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Related Compounds

Azoles
CID 699591
5-(3-Nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 700579
5-Phenyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 875076
5-(4-Chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 891545
5-(4-Chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 891547
5-(2-Chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 885594
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577836
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577837
N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}benzamide
CID 16016623
5-(3-Nitrophenyl)-3-propyl-1,2,4-oxadiazole
CID 4212612
5-(4-Fluoro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 90656748
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
CID 90656749

Frequently Asked Questions

What is the IUPAC name of 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole (CID 90676620) is 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is HYSGGTHXBVSQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3/c16-15(17,18)10-6-7-11(12(8-10)21(22)23)14-19-13(20-24-14)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole?
5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 335.24 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 90676620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).