ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate

C10H12ClF3N4O3 — CID 103109060

IUPACethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCl
InChIInChI=1S/C10H12ClF3N4O3/c1-2-21-9(20)8-6(3-11)18(17-16-8)4-7(19)15-5-10(12,13)14/h2-5H2,1H3,(H,15,19)
InChIKeyGLOYTEHSGOTHBT-UHFFFAOYSA-N
MW328.68 g/mol
LogP0.87
Rot. Bonds6

About ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (PubChem CID 103109060) has the molecular formula C10H12ClF3N4O3 and a molecular weight of 328.68 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
PubChem CID103109060
Molecular FormulaC10H12ClF3N4O3
Molecular Weight328.68 g/mol
Exact Mass328.06
IUPAC Nameethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCl
InChIInChI=1S/C10H12ClF3N4O3/c1-2-21-9(20)8-6(3-11)18(17-16-8)4-7(19)15-5-10(12,13)14/h2-5H2,1H3,(H,15,19)
InChIKeyGLOYTEHSGOTHBT-UHFFFAOYSA-N
XLogP0.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (CID 103109060) is ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The InChIKey is GLOYTEHSGOTHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4O3/c1-2-21-9(20)8-6(3-11)18(17-16-8)4-7(19)15-5-10(12,13)14/h2-5H2,1H3,(H,15,19).
What are the key properties of ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate has a molecular weight of 328.68 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103109060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).