1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C11H13N5O5 — CID 66288109

IUPAC1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H13N5O5/c1-2-7-10(19)12-8(17)4-16(7)9(18)5-15-3-6(11(20)21)13-14-15/h3,7H,2,4-5H2,1H3,(H,20,21)(H,12,17,19)
InChIKeyKIRARINDEPPWDA-UHFFFAOYSA-N
MW295.25 g/mol
LogP-1.76
Rot. Bonds4

About 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288109) has the molecular formula C11H13N5O5 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288109
Molecular FormulaC11H13N5O5
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Name1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H13N5O5/c1-2-7-10(19)12-8(17)4-16(7)9(18)5-15-3-6(11(20)21)13-14-15/h3,7H,2,4-5H2,1H3,(H,20,21)(H,12,17,19)
InChIKeyKIRARINDEPPWDA-UHFFFAOYSA-N
XLogP-1.76
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 66288109) is 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is CCC1C(=O)NC(=O)CN1C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KIRARINDEPPWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-2-7-10(19)12-8(17)4-16(7)9(18)5-15-3-6(11(20)21)13-14-15/h3,7H,2,4-5H2,1H3,(H,20,21)(H,12,17,19).
What are the key properties of 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).