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

C12H15N3O — CID 12056873

IUPAC4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)(C)c1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C12H15N3O/c1-12(2,3)11-14-10(15-16-11)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyYZTPLJDEDDWRFY-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.62
Rot. Bonds1

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

4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 12056873) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID12056873
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)(C)c1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C12H15N3O/c1-12(2,3)11-14-10(15-16-11)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyYZTPLJDEDDWRFY-UHFFFAOYSA-N
XLogP2.62
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.62
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 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline (CID 12056873) is 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline is CC(C)(C)c1nc(-c2ccc(N)cc2)no1.
What is the InChIKey of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is YZTPLJDEDDWRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2,3)11-14-10(15-16-11)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3.
What are the key properties of 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline?
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 217.27 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 12056873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).