4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole

C11H18BrN3O — CID 65166542

IUPAC4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
SMILESBrCCc1cn(CCCC2CCCO2)nn1
InChIInChI=1S/C11H18BrN3O/c12-6-5-10-9-15(14-13-10)7-1-3-11-4-2-8-16-11/h9,11H,1-8H2
InChIKeyKNPJUFZPQKKBHK-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.17
Rot. Bonds6

About 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole

4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole (PubChem CID 65166542) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
PubChem CID65166542
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole
SMILESBrCCc1cn(CCCC2CCCO2)nn1
InChIInChI=1S/C11H18BrN3O/c12-6-5-10-9-15(14-13-10)7-1-3-11-4-2-8-16-11/h9,11H,1-8H2
InChIKeyKNPJUFZPQKKBHK-UHFFFAOYSA-N
XLogP2.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole 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 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole (CID 65166542) is 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole is BrCCc1cn(CCCC2CCCO2)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
The InChIKey is KNPJUFZPQKKBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c12-6-5-10-9-15(14-13-10)7-1-3-11-4-2-8-16-11/h9,11H,1-8H2.
What are the key properties of 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole?
4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole has a molecular weight of 288.19 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[3-(oxolan-2-yl)propyl]triazole is sourced from PubChem (CID 65166542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).