5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole

C12H13ClN2O2 — CID 43150191

IUPAC5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCOc2ccccc2)no1
InChIInChI=1S/C12H13ClN2O2/c1-9(13)12-14-11(15-17-12)7-8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYVZMXPLGNDGEGQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.99
Rot. Bonds5

About 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole

5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole (PubChem CID 43150191) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
PubChem CID43150191
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCOc2ccccc2)no1
InChIInChI=1S/C12H13ClN2O2/c1-9(13)12-14-11(15-17-12)7-8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyYVZMXPLGNDGEGQ-UHFFFAOYSA-N
XLogP2.99
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43108787
1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470343
5-(1-chloroethyl)-3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazole
CID 102926413
2,3-dimethyl-3-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261860
3-(phenoxymethyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 62716190
5-[(1S)-1-cyclopropylethyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 99818778
N-methyl-2-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 55123732
4-methyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346014
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822
3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63352262
3-(2-phenoxyethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 29045231

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole (CID 43150191) is 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole is CC(Cl)c1nc(CCOc2ccccc2)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole?
The InChIKey is YVZMXPLGNDGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-9(13)12-14-11(15-17-12)7-8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole has a molecular weight of 252.70 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 43150191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).