5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid

C11H15F3N4O3 — CID 62058800

IUPAC5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-10(2,3)8-7(9(20)21)16-17-18(8)4-6(19)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,19)(H,20,21)
InChIKeyUDVUMHCEXWAAOR-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.95
Rot. Bonds4

About 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid

5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 62058800) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID62058800
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-10(2,3)8-7(9(20)21)16-17-18(8)4-6(19)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,19)(H,20,21)
InChIKeyUDVUMHCEXWAAOR-UHFFFAOYSA-N
XLogP0.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (CID 62058800) is 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is UDVUMHCEXWAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-10(2,3)8-7(9(20)21)16-17-18(8)4-6(19)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,19)(H,20,21).
What are the key properties of 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 308.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62058800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).