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

C14H16N2O — CID 71322015

IUPAC4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole
SMILESC#CC1ON=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C14H16N2O/c1-5-12-16(14(2,3)4)13(15-17-12)11-9-7-6-8-10-11/h1,6-10,12H,2-4H3
InChIKeyCEOVMBQGCBXCGQ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.44
Rot. Bonds1

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

4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole (PubChem CID 71322015) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole
PubChem CID71322015
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole
SMILESC#CC1ON=C(c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C14H16N2O/c1-5-12-16(14(2,3)4)13(15-17-12)11-9-7-6-8-10-11/h1,6-10,12H,2-4H3
InChIKeyCEOVMBQGCBXCGQ-UHFFFAOYSA-N
XLogP2.44
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole?
The IUPAC name of 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole (CID 71322015) is 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole.
What is the SMILES notation for 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole?
The canonical SMILES for 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole is C#CC1ON=C(c2ccccc2)N1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole?
The InChIKey is CEOVMBQGCBXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-5-12-16(14(2,3)4)13(15-17-12)11-9-7-6-8-10-11/h1,6-10,12H,2-4H3.
What are the key properties of 4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole?
4-tert-butyl-5-ethynyl-3-phenyl-5H-1,2,4-oxadiazole has a molecular weight of 228.30 g/mol, XLogP of 2.44, 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-ethynyl-3-phenyl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 71322015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).