3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol

C23H18Cl3N3O2 — CID 53378004

IUPAC3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol
SMILESOc1cccc(-c2cn(CC(OCc3ccc(Cl)cc3)c3ccc(Cl)cc3Cl)nn2)c1
InChIInChI=1S/C23H18Cl3N3O2/c24-17-6-4-15(5-7-17)14-31-23(20-9-8-18(25)11-21(20)26)13-29-12-22(27-28-29)16-2-1-3-19(30)10-16/h1-12,23,30H,13-14H2
InChIKeyPKOCZFWTDQZCAD-UHFFFAOYSA-N
MW474.78 g/mol
LogP6.57
Rot. Bonds7

About 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol

3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol (PubChem CID 53378004) has the molecular formula C23H18Cl3N3O2 and a molecular weight of 474.78 g/mol. Its IUPAC name is 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol
PubChem CID53378004
Molecular FormulaC23H18Cl3N3O2
Molecular Weight474.78 g/mol
Exact Mass473.05
IUPAC Name3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol
SMILESOc1cccc(-c2cn(CC(OCc3ccc(Cl)cc3)c3ccc(Cl)cc3Cl)nn2)c1
InChIInChI=1S/C23H18Cl3N3O2/c24-17-6-4-15(5-7-17)14-31-23(20-9-8-18(25)11-21(20)26)13-29-12-22(27-28-29)16-2-1-3-19(30)10-16/h1-12,23,30H,13-14H2
InChIKeyPKOCZFWTDQZCAD-UHFFFAOYSA-N
XLogP6.57
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]methanol
CID 71456817
1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-phenyltriazole
CID 156580037
1-[2-[(4-chlorophenyl)methoxy]-2-(4-methoxyphenyl)ethyl]-4-phenyltriazole
CID 102347136
3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179796
1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole
CID 156580042
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazol-4-amine
CID 25134087
1-[2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 51001700
1-[2-(2,4-dichlorophenyl)-2-[(4-phenylphenyl)methoxy]ethyl]imidazole;nitric acid
CID 70595520
5-[3-[4-[[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]methyl]phenyl]phenyl]-2H-tetrazole
CID 51001699
2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol
CID 71733292
1-[2-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-4-cyclohexyltriazole
CID 71597377
1-[2-(2,4-dichlorophenyl)-2-[(4-methoxyphenyl)methoxy]ethyl]imidazole;nitric acid
CID 162318190

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol?
The IUPAC name of 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol (CID 53378004) is 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol?
The canonical SMILES for 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol is Oc1cccc(-c2cn(CC(OCc3ccc(Cl)cc3)c3ccc(Cl)cc3Cl)nn2)c1.
What is the InChIKey of 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol?
The InChIKey is PKOCZFWTDQZCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O2/c24-17-6-4-15(5-7-17)14-31-23(20-9-8-18(25)11-21(20)26)13-29-12-22(27-28-29)16-2-1-3-19(30)10-16/h1-12,23,30H,13-14H2.
What are the key properties of 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol?
3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol has a molecular weight of 474.78 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol is sourced from PubChem (CID 53378004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).