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

C9H11F3N4O3 — CID 62059477

IUPAC5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-2-5-7(8(18)19)14-15-16(5)3-6(17)13-4-9(10,11)12/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyOFHLTKANQMEQAE-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.22
Rot. Bonds5

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

5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 62059477) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID62059477
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-2-5-7(8(18)19)14-15-16(5)3-6(17)13-4-9(10,11)12/h2-4H2,1H3,(H,13,17)(H,18,19)
InChIKeyOFHLTKANQMEQAE-UHFFFAOYSA-N
XLogP0.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 54595192
1-(2-((tert-Butoxycarbonyl)amino)ethyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 177799742
1-(4-Cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
CID 118646542
1-[(2R)-4-cyano-2-fluorobutyl]-5-ethyltriazole-4-carboxylic acid
CID 118646544
5-Cyclopropyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62053898
5-propyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054060
1-(2,2-difluoroethyl)-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62054405
5-Isopropyl-1-(2,2,2-trifluoroethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 62054535
1-(2,2-Difluoroethyl)-5-isopropyl-1h-1,2,3-triazole-4-carboxylic acid
CID 62055031
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62056124
5-Methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62056288
5-Tert-butyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 62058800

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (CID 62059477) is 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F.
What is the InChIKey of 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is OFHLTKANQMEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-2-5-7(8(18)19)14-15-16(5)3-6(17)13-4-9(10,11)12/h2-4H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).