1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid

C11H18N6O3 — CID 66290153

IUPAC1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCN1CCNCC1
InChIInChI=1S/C11H18N6O3/c18-10(8-17-7-9(11(19)20)14-15-17)13-3-6-16-4-1-12-2-5-16/h7,12H,1-6,8H2,(H,13,18)(H,19,20)
InChIKeyXVSVCLRSSSENJW-UHFFFAOYSA-N
MW282.30 g/mol
LogP-2.00
Rot. Bonds6

About 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 66290153) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID66290153
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCN1CCNCC1
InChIInChI=1S/C11H18N6O3/c18-10(8-17-7-9(11(19)20)14-15-17)13-3-6-16-4-1-12-2-5-16/h7,12H,1-6,8H2,(H,13,18)(H,19,20)
InChIKeyXVSVCLRSSSENJW-UHFFFAOYSA-N
XLogP-2.00
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
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CID 66288901
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
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CID 106326770
1-[2-oxo-2-[2-(1,3-thiazol-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 66291007
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 106041563
N-(2-piperazin-1-ylethyl)thiadiazole-4-carboxamide
CID 65216444
6-(2-piperazin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 61408387
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
2-(4-acetamidotriazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 112520327
1-(3-methylbutyl)-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 119391025

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid (CID 66290153) is 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCCN1CCNCC1.
What is the InChIKey of 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is XVSVCLRSSSENJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c18-10(8-17-7-9(11(19)20)14-15-17)13-3-6-16-4-1-12-2-5-16/h7,12H,1-6,8H2,(H,13,18)(H,19,20).
What are the key properties of 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).