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

C8H7N3O — CID 51980416

IUPAC4-(1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(-c2ncno2)cc1
InChIInChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2
InChIKeyLKIGQRFSSGGKQW-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.32
Rot. Bonds1

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

4-(1,2,4-oxadiazol-5-yl)aniline (PubChem CID 51980416) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-(1,2,4-oxadiazol-5-yl)aniline
PubChem CID51980416
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-(1,2,4-oxadiazol-5-yl)aniline
SMILESNc1ccc(-c2ncno2)cc1
InChIInChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2
InChIKeyLKIGQRFSSGGKQW-UHFFFAOYSA-N
XLogP1.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.32
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-(1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-(1,2,4-oxadiazol-5-yl)aniline (CID 51980416) is 4-(1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-(1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-(1,2,4-oxadiazol-5-yl)aniline is Nc1ccc(-c2ncno2)cc1.
What is the InChIKey of 4-(1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is LKIGQRFSSGGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2.
What are the key properties of 4-(1,2,4-oxadiazol-5-yl)aniline?
4-(1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 161.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 51980416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).