1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole

C11H10Br2ClN3O — CID 62399543

IUPAC1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
SMILESClc1ccc(OCCn2cc(CBr)nn2)c(Br)c1
InChIInChI=1S/C11H10Br2ClN3O/c12-6-9-7-17(16-15-9)3-4-18-11-2-1-8(14)5-10(11)13/h1-2,5,7H,3-4,6H2
InChIKeyUPKJJNPGEWSTKY-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.67
Rot. Bonds5

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

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole (PubChem CID 62399543) has the molecular formula C11H10Br2ClN3O and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
PubChem CID62399543
Molecular FormulaC11H10Br2ClN3O
Molecular Weight395.48 g/mol
Exact Mass392.89
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
SMILESClc1ccc(OCCn2cc(CBr)nn2)c(Br)c1
InChIInChI=1S/C11H10Br2ClN3O/c12-6-9-7-17(16-15-9)3-4-18-11-2-1-8(14)5-10(11)13/h1-2,5,7H,3-4,6H2
InChIKeyUPKJJNPGEWSTKY-UHFFFAOYSA-N
XLogP3.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 62402131
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
N-[[1-[2-(2,5-dichlorophenoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62450398
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793
N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460693
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
CID 55921635
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62672051
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole (CID 62399543) is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole is Clc1ccc(OCCn2cc(CBr)nn2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole?
The InChIKey is UPKJJNPGEWSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2ClN3O/c12-6-9-7-17(16-15-9)3-4-18-11-2-1-8(14)5-10(11)13/h1-2,5,7H,3-4,6H2.
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole?
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole has a molecular weight of 395.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole is sourced from PubChem (CID 62399543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).