2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C21H18ClF3N4O2 — CID 68862724

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC=Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H18ClF3N4O2/c1-2-10-28-19(15-6-8-17(22)9-7-15)27-29(20(28)31)13-18(30)26-12-14-4-3-5-16(11-14)21(23,24)25/h2-11H,12-13H2,1H3,(H,26,30)
InChIKeyKCOAJDFIBCSDFF-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.19
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 68862724) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID68862724
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC=Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H18ClF3N4O2/c1-2-10-28-19(15-6-8-17(22)9-7-15)27-29(20(28)31)13-18(30)26-12-14-4-3-5-16(11-14)21(23,24)25/h2-11H,12-13H2,1H3,(H,26,30)
InChIKeyKCOAJDFIBCSDFF-UHFFFAOYSA-N
XLogP4.19
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 68862724) is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CC=Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is KCOAJDFIBCSDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-2-10-28-19(15-6-8-17(22)9-7-15)27-29(20(28)31)13-18(30)26-12-14-4-3-5-16(11-14)21(23,24)25/h2-11H,12-13H2,1H3,(H,26,30).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 450.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 68862724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).