3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole

C6H7Cl3N2O — CID 50986551

IUPAC3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H7Cl3N2O/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3
InChIKeyNLZBSAZGBAZSOS-UHFFFAOYSA-N
MW229.49 g/mol
LogP3.02
Rot. Bonds1

About 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole

3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole (PubChem CID 50986551) has the molecular formula C6H7Cl3N2O and a molecular weight of 229.49 g/mol. Its IUPAC name is 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole
PubChem CID50986551
Molecular FormulaC6H7Cl3N2O
Molecular Weight229.49 g/mol
Exact Mass227.96
IUPAC Name3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C6H7Cl3N2O/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3
InChIKeyNLZBSAZGBAZSOS-UHFFFAOYSA-N
XLogP3.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.49
LogP ≤ 53.02
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-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole (CID 50986551) is 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole is CC(C)c1noc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole?
The InChIKey is NLZBSAZGBAZSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3N2O/c1-3(2)4-10-5(12-11-4)6(7,8)9/h3H,1-2H3.
What are the key properties of 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole?
3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole has a molecular weight of 229.49 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(trichloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50986551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).