1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid

C9H11N5O4 — CID 66288894

IUPAC1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCN1
InChIInChI=1S/C9H11N5O4/c15-7-4-13(2-1-10-7)8(16)5-14-3-6(9(17)18)11-12-14/h3H,1-2,4-5H2,(H,10,15)(H,17,18)
InChIKeyRQZLNTPTISJSSR-UHFFFAOYSA-N
MW253.22 g/mol
LogP-2.07
Rot. Bonds3

About 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 66288894) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID66288894
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCN1
InChIInChI=1S/C9H11N5O4/c15-7-4-13(2-1-10-7)8(16)5-14-3-6(9(17)18)11-12-14/h3H,1-2,4-5H2,(H,10,15)(H,17,18)
InChIKeyRQZLNTPTISJSSR-UHFFFAOYSA-N
XLogP-2.07
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
CID 66289145
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288927
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66287894
2-[4-[[(3-oxopiperazine-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458456
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
1-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288109
2-[4-(2-hydroxyethyl)triazol-1-yl]-1-piperazin-1-ylethanone chloride
CID 53312901
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289739
1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289534
1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289138

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid (CID 66288894) is 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid is O=C1CN(C(=O)Cn2cc(C(=O)O)nn2)CCN1.
What is the InChIKey of 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is RQZLNTPTISJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O4/c15-7-4-13(2-1-10-7)8(16)5-14-3-6(9(17)18)11-12-14/h3H,1-2,4-5H2,(H,10,15)(H,17,18).
What are the key properties of 1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of -2.07, 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-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).