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

C10H13F3N4O3 — CID 103105804

IUPACmethyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-3-6-8(9(19)20-2)15-16-17(6)4-7(18)14-5-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyVTYKJQCPISOKIX-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.31
Rot. Bonds5

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

methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (PubChem CID 103105804) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
PubChem CID103105804
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Namemethyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-3-6-8(9(19)20-2)15-16-17(6)4-7(18)14-5-10(11,12)13/h3-5H2,1-2H3,(H,14,18)
InChIKeyVTYKJQCPISOKIX-UHFFFAOYSA-N
XLogP0.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate (CID 103105804) is methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1CC(=O)NCC(F)(F)F.
What is the InChIKey of methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
The InChIKey is VTYKJQCPISOKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-3-6-8(9(19)20-2)15-16-17(6)4-7(18)14-5-10(11,12)13/h3-5H2,1-2H3,(H,14,18).
What are the key properties of methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103105804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).