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

C23H22ClF3N4O2 — CID 69074369

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(CC)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H22ClF3N4O2/c1-3-12-30-21(15-8-10-18(24)11-9-15)29-31(22(30)33)14-20(32)28-19(4-2)16-6-5-7-17(13-16)23(25,26)27/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,28,32)
InChIKeySPPCWKHTKNPUCN-UHFFFAOYSA-N
MW478.90 g/mol
LogP4.84
Rot. Bonds8

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

2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 69074369) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID69074369
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(CC)c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H22ClF3N4O2/c1-3-12-30-21(15-8-10-18(24)11-9-15)29-31(22(30)33)14-20(32)28-19(4-2)16-6-5-7-17(13-16)23(25,26)27/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,28,32)
InChIKeySPPCWKHTKNPUCN-UHFFFAOYSA-N
XLogP4.84
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide (CID 69074369) is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide is C=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NC(CC)c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is SPPCWKHTKNPUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-3-12-30-21(15-8-10-18(24)11-9-15)29-31(22(30)33)14-20(32)28-19(4-2)16-6-5-7-17(13-16)23(25,26)27/h3,5-11,13,19H,1,4,12,14H2,2H3,(H,28,32).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 478.90 g/mol, XLogP of 4.84, 8 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-2-enyl-1,2,4-triazol-1-yl]-N-[1-[3-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 69074369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).