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

C11H10BrCl2N3O — CID 62402131

IUPAC4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
SMILESClc1cccc(Cl)c1OCCn1cc(CBr)nn1
InChIInChI=1S/C11H10BrCl2N3O/c12-6-8-7-17(16-15-8)4-5-18-11-9(13)2-1-3-10(11)14/h1-3,7H,4-6H2
InChIKeyJVBCKZOFDPFRQB-UHFFFAOYSA-N
MW351.03 g/mol
LogP3.56
Rot. Bonds5

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

4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole (PubChem CID 62402131) has the molecular formula C11H10BrCl2N3O and a molecular weight of 351.03 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
PubChem CID62402131
Molecular FormulaC11H10BrCl2N3O
Molecular Weight351.03 g/mol
Exact Mass348.94
IUPAC Name4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
SMILESClc1cccc(Cl)c1OCCn1cc(CBr)nn1
InChIInChI=1S/C11H10BrCl2N3O/c12-6-8-7-17(16-15-8)4-5-18-11-9(13)2-1-3-10(11)14/h1-3,7H,4-6H2
InChIKeyJVBCKZOFDPFRQB-UHFFFAOYSA-N
XLogP3.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.03
LogP ≤ 53.56
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-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole (CID 62402131) is 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole is Clc1cccc(Cl)c1OCCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
The InChIKey is JVBCKZOFDPFRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2N3O/c12-6-8-7-17(16-15-8)4-5-18-11-9(13)2-1-3-10(11)14/h1-3,7H,4-6H2.
What are the key properties of 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole?
4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole has a molecular weight of 351.03 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole is sourced from PubChem (CID 62402131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).