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

C8H10F3N5O3 — CID 61492378

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-13-5(17)2-19-6(18)1-16-4-14-7(12)15-16/h4H,1-3H2,(H2,12,15)(H,13,17)
InChIKeyFFFYARJSWCEIJI-UHFFFAOYSA-N
MW281.19 g/mol
LogP-0.92
Rot. Bonds5

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61492378) has the molecular formula C8H10F3N5O3 and a molecular weight of 281.19 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61492378
Molecular FormulaC8H10F3N5O3
Molecular Weight281.19 g/mol
Exact Mass281.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C8H10F3N5O3/c9-8(10,11)3-13-5(17)2-19-6(18)1-16-4-14-7(12)15-16/h4H,1-3H2,(H2,12,15)(H,13,17)
InChIKeyFFFYARJSWCEIJI-UHFFFAOYSA-N
XLogP-0.92
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61492378) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCC(=O)NCC(F)(F)F)n1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is FFFYARJSWCEIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O3/c9-8(10,11)3-13-5(17)2-19-6(18)1-16-4-14-7(12)15-16/h4H,1-3H2,(H2,12,15)(H,13,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 281.19 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61492378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).