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

C21H22Cl3N3O — CID 71462212

IUPAC4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
SMILESCC(C)(C)c1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H22Cl3N3O/c1-21(2,3)20-12-27(26-25-20)11-19(17-9-8-16(23)10-18(17)24)28-13-14-4-6-15(22)7-5-14/h4-10,12,19H,11,13H2,1-3H3
InChIKeyRVLKXGOBVHEOIO-UHFFFAOYSA-N
MW438.79 g/mol
LogP6.49
Rot. Bonds6

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

4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole (PubChem CID 71462212) has the molecular formula C21H22Cl3N3O and a molecular weight of 438.79 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole.

Molecular Properties

Compound Name4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
PubChem CID71462212
Molecular FormulaC21H22Cl3N3O
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Name4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
SMILESCC(C)(C)c1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1
InChIInChI=1S/C21H22Cl3N3O/c1-21(2,3)20-12-27(26-25-20)11-19(17-9-8-16(23)10-18(17)24)28-13-14-4-6-15(22)7-5-14/h4-10,12,19H,11,13H2,1-3H3
InChIKeyRVLKXGOBVHEOIO-UHFFFAOYSA-N
XLogP6.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The IUPAC name of 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole (CID 71462212) is 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole.
What is the SMILES notation for 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The canonical SMILES for 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole is CC(C)(C)c1cn(CC(OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1.
What is the InChIKey of 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
The InChIKey is RVLKXGOBVHEOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O/c1-21(2,3)20-12-27(26-25-20)11-19(17-9-8-16(23)10-18(17)24)28-13-14-4-6-15(22)7-5-14/h4-10,12,19H,11,13H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole?
4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole has a molecular weight of 438.79 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole is sourced from PubChem (CID 71462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).