1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C12H19N5O3 — CID 66289138

IUPAC1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1C
InChIInChI=1S/C12H19N5O3/c1-3-15-4-5-16(6-9(15)2)11(18)8-17-7-10(12(19)20)13-14-17/h7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyHGBZWPHJIKKGMZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.47
Rot. Bonds4

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

1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289138) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289138
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1C
InChIInChI=1S/C12H19N5O3/c1-3-15-4-5-16(6-9(15)2)11(18)8-17-7-10(12(19)20)13-14-17/h7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyHGBZWPHJIKKGMZ-UHFFFAOYSA-N
XLogP-0.47
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 66289138) is 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is CCN1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1C.
What is the InChIKey of 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is HGBZWPHJIKKGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-3-15-4-5-16(6-9(15)2)11(18)8-17-7-10(12(19)20)13-14-17/h7,9H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).