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

C6H9ClN2O — CID 21431593

IUPAC3-(chloromethyl)-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(CCl)no1
InChIInChI=1S/C6H9ClN2O/c1-2-3-6-8-5(4-7)9-10-6/h2-4H2,1H3
InChIKeyIGQFDWPUPCUBDO-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.76
Rot. Bonds3

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

3-(chloromethyl)-5-propyl-1,2,4-oxadiazole (PubChem CID 21431593) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-propyl-1,2,4-oxadiazole
PubChem CID21431593
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name3-(chloromethyl)-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(CCl)no1
InChIInChI=1S/C6H9ClN2O/c1-2-3-6-8-5(4-7)9-10-6/h2-4H2,1H3
InChIKeyIGQFDWPUPCUBDO-UHFFFAOYSA-N
XLogP1.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole (CID 21431593) is 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole is CCCc1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole?
The InChIKey is IGQFDWPUPCUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-2-3-6-8-5(4-7)9-10-6/h2-4H2,1H3.
What are the key properties of 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole?
3-(chloromethyl)-5-propyl-1,2,4-oxadiazole has a molecular weight of 160.60 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 21431593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).