4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole

C12H13BrClN3O — CID 62395128

IUPAC4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
SMILESClc1ccccc1OCCn1cc(CCBr)nn1
InChIInChI=1S/C12H13BrClN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2
InChIKeyZEGIRBAWAKNQRJ-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.95
Rot. Bonds6

About 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole

4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole (PubChem CID 62395128) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
PubChem CID62395128
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
SMILESClc1ccccc1OCCn1cc(CCBr)nn1
InChIInChI=1S/C12H13BrClN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2
InChIKeyZEGIRBAWAKNQRJ-UHFFFAOYSA-N
XLogP2.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.95
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-[2-(2-chlorophenoxy)ethyl]triazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 55066947
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
4-(2-bromoethyl)-1-[2-(2,5-dimethylphenoxy)ethyl]triazole
CID 62395664
4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 62402131
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
4-(chloromethyl)-1-[2-(2-methylphenoxy)ethyl]triazole
CID 62401566
2-[1-[2-(2,6-dichlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642379
2-[1-[2-(2-ethoxyphenoxy)ethyl]triazol-4-yl]ethanamine
CID 116642246
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581074
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 106229422

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole (CID 62395128) is 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole is Clc1ccccc1OCCn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole?
The InChIKey is ZEGIRBAWAKNQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c13-6-5-10-9-17(16-15-10)7-8-18-12-4-2-1-3-11(12)14/h1-4,9H,5-8H2.
What are the key properties of 4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole?
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole has a molecular weight of 330.61 g/mol, XLogP of 2.95, 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-[2-(2-chlorophenoxy)ethyl]triazole is sourced from PubChem (CID 62395128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).