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

C10H11F3N4O3 — CID 62053898

IUPAC5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CC1)NCC(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)4-14-6(18)3-17-8(5-1-2-5)7(9(19)20)15-16-17/h5H,1-4H2,(H,14,18)(H,19,20)
InChIKeyITDXNETXCYBMBA-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.53
Rot. Bonds5

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

5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 62053898) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID62053898
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C1CC1)NCC(F)(F)F
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)4-14-6(18)3-17-8(5-1-2-5)7(9(19)20)15-16-17/h5H,1-4H2,(H,14,18)(H,19,20)
InChIKeyITDXNETXCYBMBA-UHFFFAOYSA-N
XLogP0.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (CID 62053898) is 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C1CC1)NCC(F)(F)F.
What is the InChIKey of 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is ITDXNETXCYBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)4-14-6(18)3-17-8(5-1-2-5)7(9(19)20)15-16-17/h5H,1-4H2,(H,14,18)(H,19,20).
What are the key properties of 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 292.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).