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

C22H18ClF3N4O2 — CID 58011784

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC#CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C22H18ClF3N4O2/c1-2-13-29-20(16-7-9-17(23)10-8-16)28-30(21(29)32)14-19(31)27-12-11-15-5-3-4-6-18(15)22(24,25)26/h1,3-10H,11-14H2,(H,27,31)
InChIKeyCODIUDUTOKMLGF-UHFFFAOYSA-N
MW462.86 g/mol
LogP3.38
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58011784) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID58011784
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC#CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C22H18ClF3N4O2/c1-2-13-29-20(16-7-9-17(23)10-8-16)28-30(21(29)32)14-19(31)27-12-11-15-5-3-4-6-18(15)22(24,25)26/h1,3-10H,11-14H2,(H,27,31)
InChIKeyCODIUDUTOKMLGF-UHFFFAOYSA-N
XLogP3.38
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58011784) is 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is C#CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is CODIUDUTOKMLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c1-2-13-29-20(16-7-9-17(23)10-8-16)28-30(21(29)32)14-19(31)27-12-11-15-5-3-4-6-18(15)22(24,25)26/h1,3-10H,11-14H2,(H,27,31).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 462.86 g/mol, XLogP of 3.38, 7 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-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58011784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).