1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C22H24ClN3O3 — CID 123422774

IUPAC1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCOc1ccccc1CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C22H24ClN3O3/c1-2-27-21-6-4-3-5-17(21)7-12-20-13-28-22(29-20,14-26-16-24-15-25-26)18-8-10-19(23)11-9-18/h3-6,8-11,15-16,20H,2,7,12-14H2,1H3
InChIKeyFINZGXRGBNHCDY-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.23
Rot. Bonds8

About 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 123422774) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID123422774
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCOc1ccccc1CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C22H24ClN3O3/c1-2-27-21-6-4-3-5-17(21)7-12-20-13-28-22(29-20,14-26-16-24-15-25-26)18-8-10-19(23)11-9-18/h3-6,8-11,15-16,20H,2,7,12-14H2,1H3
InChIKeyFINZGXRGBNHCDY-UHFFFAOYSA-N
XLogP4.23
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 123422774) is 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CCOc1ccccc1CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2)O1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is FINZGXRGBNHCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-27-21-6-4-3-5-17(21)7-12-20-13-28-22(29-20,14-26-16-24-15-25-26)18-8-10-19(23)11-9-18/h3-6,8-11,15-16,20H,2,7,12-14H2,1H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 413.91 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-4-[2-(2-ethoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 123422774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).