5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole

C11H11ClN2O — CID 61384973

IUPAC5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
SMILESClCc1nc(CCc2ccccc2)no1
InChIInChI=1S/C11H11ClN2O/c12-8-11-13-10(14-15-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyATHDFTJXQLEORO-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.59
Rot. Bonds4

About 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole (PubChem CID 61384973) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
PubChem CID61384973
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
SMILESClCc1nc(CCc2ccccc2)no1
InChIInChI=1S/C11H11ClN2O/c12-8-11-13-10(14-15-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyATHDFTJXQLEORO-UHFFFAOYSA-N
XLogP2.59
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335871
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine;hydrochloride
CID 119947668
2-methyl-N-[2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 61385551
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350181
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 119041788
2,2,2-trifluoro-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79258677
1-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672821
3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 43513464
5-(chloromethyl)-3-ethyl-1,2,4-oxadiazole
CID 161311247
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350491

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole (CID 61384973) is 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole is ClCc1nc(CCc2ccccc2)no1.
What is the InChIKey of 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole?
The InChIKey is ATHDFTJXQLEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-8-11-13-10(14-15-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole has a molecular weight of 222.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 61384973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).