3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

C14H11N3O — CID 577837

IUPAC3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C14H11N3O/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2
InChIKeyRTUMKDLRVKWGAS-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.99
Rot. Bonds2

About 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 577837) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID577837
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C14H11N3O/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2
InChIKeyRTUMKDLRVKWGAS-UHFFFAOYSA-N
XLogP2.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline (CID 577837) is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline is Nc1cccc(-c2nc(-c3ccccc3)no2)c1.
What is the InChIKey of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is RTUMKDLRVKWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2.
What are the key properties of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline?
3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 237.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 577837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).