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

C8H9F3N4O3 — CID 62056288

IUPAC5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-4-6(7(17)18)13-14-15(4)2-5(16)12-3-8(9,10)11/h2-3H2,1H3,(H,12,16)(H,17,18)
InChIKeyMDAIFRLZZDTGBN-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.04
Rot. Bonds4

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

5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 62056288) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID62056288
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-4-6(7(17)18)13-14-15(4)2-5(16)12-3-8(9,10)11/h2-3H2,1H3,(H,12,16)(H,17,18)
InChIKeyMDAIFRLZZDTGBN-UHFFFAOYSA-N
XLogP-0.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid (CID 62056288) is 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NCC(F)(F)F.
What is the InChIKey of 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is MDAIFRLZZDTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-4-6(7(17)18)13-14-15(4)2-5(16)12-3-8(9,10)11/h2-3H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 266.18 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62056288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).