prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate

C11H13F3N4O3 — CID 103114294

IUPACprop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H13F3N4O3/c1-3-4-21-10(20)9-7(2)18(17-16-9)5-8(19)15-6-11(12,13)14/h3H,1,4-6H2,2H3,(H,15,19)
InChIKeyTZXRBAZLCROXTF-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.61
Rot. Bonds6

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

prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (PubChem CID 103114294) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
PubChem CID103114294
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Nameprop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H13F3N4O3/c1-3-4-21-10(20)9-7(2)18(17-16-9)5-8(19)15-6-11(12,13)14/h3H,1,4-6H2,2H3,(H,15,19)
InChIKeyTZXRBAZLCROXTF-UHFFFAOYSA-N
XLogP0.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (CID 103114294) is prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is C=CCOC(=O)c1nnn(CC(=O)NCC(F)(F)F)c1C.
What is the InChIKey of prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The InChIKey is TZXRBAZLCROXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-3-4-21-10(20)9-7(2)18(17-16-9)5-8(19)15-6-11(12,13)14/h3H,1,4-6H2,2H3,(H,15,19).
What are the key properties of prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate has a molecular weight of 306.24 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103114294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).