1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole

C22H22Cl3N3O — CID 71597377

IUPAC1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole
SMILESClc1ccc(OC(Cn2cc(C3CCCCC3)nn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H22Cl3N3O/c23-16-6-9-18(10-7-16)29-22(19-11-8-17(24)12-20(19)25)14-28-13-21(26-27-28)15-4-2-1-3-5-15/h6-13,15,22H,1-5,14H2
InChIKeyHFFAHUYOKWYFKH-UHFFFAOYSA-N
MW450.80 g/mol
LogP7.11
Rot. Bonds6

About 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole

1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole (PubChem CID 71597377) has the molecular formula C22H22Cl3N3O and a molecular weight of 450.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole
PubChem CID71597377
Molecular FormulaC22H22Cl3N3O
Molecular Weight450.80 g/mol
Exact Mass449.08
IUPAC Name1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole
SMILESClc1ccc(OC(Cn2cc(C3CCCCC3)nn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H22Cl3N3O/c23-16-6-9-18(10-7-16)29-22(19-11-8-17(24)12-20(19)25)14-28-13-21(26-27-28)15-4-2-1-3-5-15/h6-13,15,22H,1-5,14H2
InChIKeyHFFAHUYOKWYFKH-UHFFFAOYSA-N
XLogP7.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole 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

[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]methanol
CID 71456817
4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
CID 71462212
3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol
CID 53378004
(1R)-1-(2,4-dichlorophenyl)-2-[4-(hydroxymethyl)triazol-1-yl]ethanol
CID 129373193
[1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethyl] N-cyclohexylcarbamate
CID 142713558
2-(4-cyclobutyltriazol-1-yl)-1-(3-fluorophenyl)ethanol
CID 138052176
2-cyclohexyl-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 82936894
2-(cyclohexylamino)-2-(2,4-dichlorophenyl)acetamide
CID 54894576
[bromo-(2,4-dichlorophenyl)methyl]cyclooctane
CID 65021234
N-[1-(2,4-dichlorophenyl)ethyl]cyclooctanamine
CID 43078996
N-[cyclohexyl-(2,4-dichlorophenyl)methyl]ethanamine
CID 55195117
4-cycloundecyl-1-(pyren-1-ylmethyl)triazole
CID 135009918

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole?
The IUPAC name of 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole (CID 71597377) is 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole?
The canonical SMILES for 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole is Clc1ccc(OC(Cn2cc(C3CCCCC3)nn2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole?
The InChIKey is HFFAHUYOKWYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O/c23-16-6-9-18(10-7-16)29-22(19-11-8-17(24)12-20(19)25)14-28-13-21(26-27-28)15-4-2-1-3-5-15/h6-13,15,22H,1-5,14H2.
What are the key properties of 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole?
1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole has a molecular weight of 450.80 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole is sourced from PubChem (CID 71597377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).