2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

C12H11Cl3N2O — CID 63044922

IUPAC2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H11Cl3N2O/c13-5-1-2-11-16-17-12(18-11)7-8-3-4-9(14)10(15)6-8/h3-4,6H,1-2,5,7H2
InChIKeyQEFOKBWJJAEFHF-UHFFFAOYSA-N
MW305.59 g/mol
LogP4.14
Rot. Bonds5

About 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole

2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 63044922) has the molecular formula C12H11Cl3N2O and a molecular weight of 305.59 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID63044922
Molecular FormulaC12H11Cl3N2O
Molecular Weight305.59 g/mol
Exact Mass303.99
IUPAC Name2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H11Cl3N2O/c13-5-1-2-11-16-17-12(18-11)7-8-3-4-9(14)10(15)6-8/h3-4,6H,1-2,5,7H2
InChIKeyQEFOKBWJJAEFHF-UHFFFAOYSA-N
XLogP4.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole (CID 63044922) is 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is ClCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is QEFOKBWJJAEFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O/c13-5-1-2-11-16-17-12(18-11)7-8-3-4-9(14)10(15)6-8/h3-4,6H,1-2,5,7H2.
What are the key properties of 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 305.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 63044922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).