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

C4H5ClN2O — CID 12774825

IUPAC5-(chloromethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCl)n1
InChIInChI=1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
InChIKeyFYDQQEVRVKAASZ-UHFFFAOYSA-N
MW132.55 g/mol
LogP1.12
Rot. Bonds1

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

5-(chloromethyl)-3-methyl-1,2,4-oxadiazole (PubChem CID 12774825) has the molecular formula C4H5ClN2O and a molecular weight of 132.55 g/mol. Its IUPAC name is 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-methyl-1,2,4-oxadiazole
PubChem CID12774825
Molecular FormulaC4H5ClN2O
Molecular Weight132.55 g/mol
Exact Mass132.01
IUPAC Name5-(chloromethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(CCl)n1
InChIInChI=1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
InChIKeyFYDQQEVRVKAASZ-UHFFFAOYSA-N
XLogP1.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 51.12
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 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole (CID 12774825) is 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole is Cc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is FYDQQEVRVKAASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3.
What are the key properties of 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole?
5-(chloromethyl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 132.55 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 12774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).