4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole

C12H12BrCl2N3O — CID 81449598

IUPAC4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
SMILESCC(Br)c1cn(CCOc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C12H12BrCl2N3O/c1-8(13)11-7-18(17-16-11)5-6-19-12-9(14)3-2-4-10(12)15/h2-4,7-8H,5-6H2,1H3
InChIKeyMNBJCTOJNIMXAU-UHFFFAOYSA-N
MW365.06 g/mol
LogP4.12
Rot. Bonds5

About 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole

4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole (PubChem CID 81449598) has the molecular formula C12H12BrCl2N3O and a molecular weight of 365.06 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
PubChem CID81449598
Molecular FormulaC12H12BrCl2N3O
Molecular Weight365.06 g/mol
Exact Mass362.95
IUPAC Name4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
SMILESCC(Br)c1cn(CCOc2c(Cl)cccc2Cl)nn1
InChIInChI=1S/C12H12BrCl2N3O/c1-8(13)11-7-18(17-16-11)5-6-19-12-9(14)3-2-4-10(12)15/h2-4,7-8H,5-6H2,1H3
InChIKeyMNBJCTOJNIMXAU-UHFFFAOYSA-N
XLogP4.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.06
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole (CID 81449598) is 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole is CC(Br)c1cn(CCOc2c(Cl)cccc2Cl)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The InChIKey is MNBJCTOJNIMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3O/c1-8(13)11-7-18(17-16-11)5-6-19-12-9(14)3-2-4-10(12)15/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole has a molecular weight of 365.06 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole is sourced from PubChem (CID 81449598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).