3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole

C12H13ClN2O — CID 43513464

IUPAC3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
SMILESClCCCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H13ClN2O/c13-8-4-7-12-14-11(15-16-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyWUHPSGFZEVGGDE-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.83
Rot. Bonds5

About 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole

3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole (PubChem CID 43513464) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
PubChem CID43513464
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
SMILESClCCCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C12H13ClN2O/c13-8-4-7-12-14-11(15-16-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyWUHPSGFZEVGGDE-UHFFFAOYSA-N
XLogP2.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.83
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-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
5-(2-chloroethyl)-3-(pyridin-3-ylmethyl)-1,2,4-oxadiazole
CID 62551885
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
5-(2-chloroethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 62717373
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
5-(3-chloropropyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 61412908
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutan-1-amine
CID 79845957
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335871

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole (CID 43513464) is 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole is ClCCCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole?
The InChIKey is WUHPSGFZEVGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-8-4-7-12-14-11(15-16-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole?
3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole has a molecular weight of 236.70 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 43513464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).