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

C22H22Cl2F3N3O2 — CID 53377789

IUPAC4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C22H22Cl2F3N3O2/c1-2-3-4-17-12-30(29-28-17)13-21(19-10-7-16(23)11-20(19)24)31-14-15-5-8-18(9-6-15)32-22(25,26)27/h5-12,21H,2-4,13-14H2,1H3
InChIKeyXXQPERLYVIXSQY-UHFFFAOYSA-N
MW488.34 g/mol
LogP6.78
Rot. Bonds10

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

4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole (PubChem CID 53377789) has the molecular formula C22H22Cl2F3N3O2 and a molecular weight of 488.34 g/mol. Its IUPAC name is 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole.

Molecular Properties

Compound Name4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole
PubChem CID53377789
Molecular FormulaC22H22Cl2F3N3O2
Molecular Weight488.34 g/mol
Exact Mass487.10
IUPAC Name4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole
SMILESCCCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C22H22Cl2F3N3O2/c1-2-3-4-17-12-30(29-28-17)13-21(19-10-7-16(23)11-20(19)24)31-14-15-5-8-18(9-6-15)32-22(25,26)27/h5-12,21H,2-4,13-14H2,1H3
InChIKeyXXQPERLYVIXSQY-UHFFFAOYSA-N
XLogP6.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole?
The IUPAC name of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole (CID 53377789) is 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole.
What is the SMILES notation for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole?
The canonical SMILES for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole is CCCCc1cn(CC(OCc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole?
The InChIKey is XXQPERLYVIXSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N3O2/c1-2-3-4-17-12-30(29-28-17)13-21(19-10-7-16(23)11-20(19)24)31-14-15-5-8-18(9-6-15)32-22(25,26)27/h5-12,21H,2-4,13-14H2,1H3.
What are the key properties of 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole?
4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole has a molecular weight of 488.34 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(2,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]triazole is sourced from PubChem (CID 53377789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).