4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole

C21H22Cl3N3O — CID 53377787

IUPAC4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H22Cl3N3O/c1-2-3-4-18-12-27(26-25-18)13-21(19-10-9-17(23)11-20(19)24)28-14-15-5-7-16(22)8-6-15/h5-12,21H,2-4,13-14H2,1H3
InChIKeyJQKLNAWGKTVRDN-UHFFFAOYSA-N
MW438.79 g/mol
LogP6.54
Rot. Bonds9

About 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole

4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole (PubChem CID 53377787) has the molecular formula C21H22Cl3N3O and a molecular weight of 438.79 g/mol. Its IUPAC name is 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
PubChem CID53377787
Molecular FormulaC21H22Cl3N3O
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Name4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H22Cl3N3O/c1-2-3-4-18-12-27(26-25-18)13-21(19-10-9-17(23)11-20(19)24)28-14-15-5-7-16(22)8-6-15/h5-12,21H,2-4,13-14H2,1H3
InChIKeyJQKLNAWGKTVRDN-UHFFFAOYSA-N
XLogP6.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]ethanol
CID 53377788
4-Butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole
CID 53377789
1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]benzotriazole
CID 53377791
4-Butyl-1-[2-(2,4-dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazole
CID 53377900
1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
CID 53377903
2-[1-[2-(2,4-Dichlorophenyl)-2-[(2,4-difluorophenyl)methoxy]ethyl]triazol-4-yl]ethanol
CID 53377905
1-(2,4-dichlorophenyl)-2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]ethan-1-ol
CID 53378213
2-(4-Butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
CID 53378216
1-(2,4-Dichlorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]ethanol
CID 53378217
2-(4-Cyclohexyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
CID 53378218
2-(4-Tert-butyltriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
CID 53378323
[1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]methanol
CID 71456817

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The IUPAC name of 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole (CID 53377787) is 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole.
What is the SMILES notation for 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The canonical SMILES for 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole is CCCCc1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The InChIKey is JQKLNAWGKTVRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O/c1-2-3-4-18-12-27(26-25-18)13-21(19-10-9-17(23)11-20(19)24)28-14-15-5-7-16(22)8-6-15/h5-12,21H,2-4,13-14H2,1H3.
What are the key properties of 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole has a molecular weight of 438.79 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole is sourced from PubChem (CID 53377787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).