3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole

C11H12ClN3O — CID 53353034

IUPAC3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C11H12ClN3O/c1-11(2,3)10-14-9(16-15-10)7-4-5-13-8(12)6-7/h4-6H,1-3H3
InChIKeyAPIBJYWBDXROGR-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.08
Rot. Bonds1

About 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole

3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 53353034) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole
PubChem CID53353034
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C11H12ClN3O/c1-11(2,3)10-14-9(16-15-10)7-4-5-13-8(12)6-7/h4-6H,1-3H3
InChIKeyAPIBJYWBDXROGR-UHFFFAOYSA-N
XLogP3.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole (CID 53353034) is 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is APIBJYWBDXROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-11(2,3)10-14-9(16-15-10)7-4-5-13-8(12)6-7/h4-6H,1-3H3.
What are the key properties of 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 237.69 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53353034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).