5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole

C14H14N2O2 — CID 87101717

IUPAC5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole
SMILESC#CCCc1nc(C(OC)c2ccccc2)no1
InChIInChI=1S/C14H14N2O2/c1-3-4-10-12-15-14(16-18-12)13(17-2)11-8-6-5-7-9-11/h1,5-9,13H,4,10H2,2H3
InChIKeyPZTBGOSHZUTNSK-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.37
Rot. Bonds5

About 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole

5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole (PubChem CID 87101717) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole
PubChem CID87101717
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole
SMILESC#CCCc1nc(C(OC)c2ccccc2)no1
InChIInChI=1S/C14H14N2O2/c1-3-4-10-12-15-14(16-18-12)13(17-2)11-8-6-5-7-9-11/h1,5-9,13H,4,10H2,2H3
InChIKeyPZTBGOSHZUTNSK-UHFFFAOYSA-N
XLogP2.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490997
4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744207
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116780931
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 116780933
ethyl 2-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 116744216
3-[methoxy(phenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 116743762
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 116743797
[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490998
3-methoxy-1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116743749
2-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116743682
3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743875
N-[1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 116781498

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole (CID 87101717) is 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole is C#CCCc1nc(C(OC)c2ccccc2)no1.
What is the InChIKey of 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is PZTBGOSHZUTNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-4-10-12-15-14(16-18-12)13(17-2)11-8-6-5-7-9-11/h1,5-9,13H,4,10H2,2H3.
What are the key properties of 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole?
5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 242.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-3-[methoxy(phenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87101717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).