ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate

C13H11F3N4O3 — CID 84582602

IUPACethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C13H11F3N4O3/c1-2-23-10(21)6-20-5-9(18-19-20)17-13(22)7-3-4-8(14)12(16)11(7)15/h3-5H,2,6H2,1H3,(H,17,22)
InChIKeyOJCXMBKYMBWHCW-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate

ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate (PubChem CID 84582602) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate
PubChem CID84582602
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C13H11F3N4O3/c1-2-23-10(21)6-20-5-9(18-19-20)17-13(22)7-3-4-8(14)12(16)11(7)15/h3-5H,2,6H2,1H3,(H,17,22)
InChIKeyOJCXMBKYMBWHCW-UHFFFAOYSA-N
XLogP1.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate
CID 112535556
ethyl 2-[4-[(4-methoxy-3-methylbenzoyl)amino]triazol-1-yl]acetate
CID 112535554
N-(5-amino-6-methyl-2-pyridinyl)-2,3,4-trifluorobenzamide
CID 82330987
2,3,4-trifluoro-N-[6-(pentylamino)pyridazin-3-yl]benzamide
CID 113044681
ethyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574418
ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
CID 69294253
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
ethyl 2-[3-[(4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 5303395
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112530396
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate (CID 84582602) is ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate is CCOC(=O)Cn1cc(NC(=O)c2ccc(F)c(F)c2F)nn1.
What is the InChIKey of ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate?
The InChIKey is OJCXMBKYMBWHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-2-23-10(21)6-20-5-9(18-19-20)17-13(22)7-3-4-8(14)12(16)11(7)15/h3-5H,2,6H2,1H3,(H,17,22).
What are the key properties of ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate?
ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate has a molecular weight of 328.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2,3,4-trifluorobenzoyl)amino]triazol-1-yl]acetate is sourced from PubChem (CID 84582602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).