1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H8F3N5O4 — CID 102642919

IUPAC1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCNC2=O)c1C(F)(F)F
InChIInChI=1S/C9H8F3N5O4/c10-9(11,12)6-5(7(19)20)14-15-17(6)3-4(18)16-2-1-13-8(16)21/h1-3H2,(H,13,21)(H,19,20)
InChIKeyPELQFYFSRWCHJC-UHFFFAOYSA-N
MW307.19 g/mol
LogP-0.45
Rot. Bonds3

About 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642919) has the molecular formula C9H8F3N5O4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642919
Molecular FormulaC9H8F3N5O4
Molecular Weight307.19 g/mol
Exact Mass307.05
IUPAC Name1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCNC2=O)c1C(F)(F)F
InChIInChI=1S/C9H8F3N5O4/c10-9(11,12)6-5(7(19)20)14-15-17(6)3-4(18)16-2-1-13-8(16)21/h1-3H2,(H,13,21)(H,19,20)
InChIKeyPELQFYFSRWCHJC-UHFFFAOYSA-N
XLogP-0.45
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 103121367
5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 103118721
1-(3-amino-3-oxopropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642731
1-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642856
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
CID 103118053
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926
1-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82204447
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-(2-hydroxy-3-methylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 114249970
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642841

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642919) is 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(=O)N2CCNC2=O)c1C(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PELQFYFSRWCHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O4/c10-9(11,12)6-5(7(19)20)14-15-17(6)3-4(18)16-2-1-13-8(16)21/h1-3H2,(H,13,21)(H,19,20).
What are the key properties of 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 307.19 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).