[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate

C21H19F3N4O4 — CID 121078862

IUPAC[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C21H19F3N4O4/c1-13(29)32-17-9-4-3-8-16(17)19(30)25-10-11-28-20(31)27(2)18(26-28)14-6-5-7-15(12-14)21(22,23)24/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeySCWREUGNVXIBTE-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.62
Rot. Bonds6

About [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate

[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate (PubChem CID 121078862) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate
PubChem CID121078862
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C)c1=O
InChIInChI=1S/C21H19F3N4O4/c1-13(29)32-17-9-4-3-8-16(17)19(30)25-10-11-28-20(31)27(2)18(26-28)14-6-5-7-15(12-14)21(22,23)24/h3-9,12H,10-11H2,1-2H3,(H,25,30)
InChIKeySCWREUGNVXIBTE-UHFFFAOYSA-N
XLogP2.62
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate 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-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate (CID 121078862) is [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C)c1=O.
What is the InChIKey of [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate?
The InChIKey is SCWREUGNVXIBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-13(29)32-17-9-4-3-8-16(17)19(30)25-10-11-28-20(31)27(2)18(26-28)14-6-5-7-15(12-14)21(22,23)24/h3-9,12H,10-11H2,1-2H3,(H,25,30).
What are the key properties of [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate?
[2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate has a molecular weight of 448.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 121078862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).