2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

C21H20ClF3N4O4 — CID 58012225

IUPAC2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOCCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O
InChIInChI=1S/C21H20ClF3N4O4/c1-32-10-9-28-19(15-5-7-16(22)8-6-15)27-29(20(28)31)13-18(30)26-12-14-3-2-4-17(11-14)33-21(23,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyFIUCRELFROJEOO-UHFFFAOYSA-N
MW484.86 g/mol
LogP3.23
Rot. Bonds9

About 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 58012225) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID58012225
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCOCCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O
InChIInChI=1S/C21H20ClF3N4O4/c1-32-10-9-28-19(15-5-7-16(22)8-6-15)27-29(20(28)31)13-18(30)26-12-14-3-2-4-17(11-14)33-21(23,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,26,30)
InChIKeyFIUCRELFROJEOO-UHFFFAOYSA-N
XLogP3.23
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide (CID 58012225) is 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is COCCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(OC(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is FIUCRELFROJEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-32-10-9-28-19(15-5-7-16(22)8-6-15)27-29(20(28)31)13-18(30)26-12-14-3-2-4-17(11-14)33-21(23,24)25/h2-8,11H,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 484.86 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 58012225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).