3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole

C7H9Cl3N2O — CID 54592748

IUPAC3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C7H9Cl3N2O/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3
InChIKeyKRRACYOJIXTBRN-UHFFFAOYSA-N
MW243.52 g/mol
LogP3.19
Rot. Bonds

About 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole

3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole (PubChem CID 54592748) has the molecular formula C7H9Cl3N2O and a molecular weight of 243.52 g/mol. Its IUPAC name is 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole
PubChem CID54592748
Molecular FormulaC7H9Cl3N2O
Molecular Weight243.52 g/mol
Exact Mass241.98
IUPAC Name3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C7H9Cl3N2O/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3
InChIKeyKRRACYOJIXTBRN-UHFFFAOYSA-N
XLogP3.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.52
LogP ≤ 53.19
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-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole (CID 54592748) is 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole?
The InChIKey is KRRACYOJIXTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3N2O/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3.
What are the key properties of 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole has a molecular weight of 243.52 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54592748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).