[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate

C21H17F3N4O4 — CID 55569610

IUPAC[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C21H17F3N4O4/c1-2-9-31-16-6-3-14(4-7-16)20(30)32-11-19(29)27-17-10-15(21(22,23)24)5-8-18(17)28-13-25-12-26-28/h2-8,10,12-13H,1,9,11H2,(H,27,29)
InChIKeyXSBYLSWMWWNATD-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.65
Rot. Bonds8

About [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate (PubChem CID 55569610) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
PubChem CID55569610
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C21H17F3N4O4/c1-2-9-31-16-6-3-14(4-7-16)20(30)32-11-19(29)27-17-10-15(21(22,23)24)5-8-18(17)28-13-25-12-26-28/h2-8,10,12-13H,1,9,11H2,(H,27,29)
InChIKeyXSBYLSWMWWNATD-UHFFFAOYSA-N
XLogP3.65
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41422163
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18099326
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34565910
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
2-(1-formylnaphthalen-2-yl)oxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 52888394
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate?
The IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate (CID 55569610) is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate?
The InChIKey is XSBYLSWMWWNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-2-9-31-16-6-3-14(4-7-16)20(30)32-11-19(29)27-17-10-15(21(22,23)24)5-8-18(17)28-13-25-12-26-28/h2-8,10,12-13H,1,9,11H2,(H,27,29).
What are the key properties of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate?
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate has a molecular weight of 446.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 55569610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).