5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole

C13H19N3O2 — CID 58057082

IUPAC5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(C(C)(C)C)n2)on1
InChIInChI=1S/C13H19N3O2/c1-12(2,3)9-7-8(17-15-9)10-14-11(18-16-10)13(4,5)6/h7H,1-6H3
InChIKeyIADQMQUWMDPMFK-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.32
Rot. Bonds1

About 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole

5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole (PubChem CID 58057082) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
PubChem CID58057082
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1cc(-c2noc(C(C)(C)C)n2)on1
InChIInChI=1S/C13H19N3O2/c1-12(2,3)9-7-8(17-15-9)10-14-11(18-16-10)13(4,5)6/h7H,1-6H3
InChIKeyIADQMQUWMDPMFK-UHFFFAOYSA-N
XLogP3.32
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole (CID 58057082) is 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole is CC(C)(C)c1cc(-c2noc(C(C)(C)C)n2)on1.
What is the InChIKey of 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is IADQMQUWMDPMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-12(2,3)9-7-8(17-15-9)10-14-11(18-16-10)13(4,5)6/h7H,1-6H3.
What are the key properties of 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 249.31 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(3-tert-butyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 58057082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).