4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole

C13H18N2O — CID 10751320

IUPAC4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole
SMILESCC1ON=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C13H18N2O/c1-10-15(13(2,3)4)12(14-16-10)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyRNCZHPSCAMXTAV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.82
Rot. Bonds1

About 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole

4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole (PubChem CID 10751320) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole
PubChem CID10751320
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole
SMILESCC1ON=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C13H18N2O/c1-10-15(13(2,3)4)12(14-16-10)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyRNCZHPSCAMXTAV-UHFFFAOYSA-N
XLogP2.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole?
The IUPAC name of 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole (CID 10751320) is 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole.
What is the SMILES notation for 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole?
The canonical SMILES for 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole is CC1ON=C(c2ccccc2)N1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole?
The InChIKey is RNCZHPSCAMXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-15(13(2,3)4)12(14-16-10)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole?
4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole has a molecular weight of 218.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-3-phenyl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 10751320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).