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

C12H19N5O3 — CID 114539319

IUPAC1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)N1C
InChIInChI=1S/C12H19N5O3/c1-8-4-16(5-9(2)15(8)3)11(18)7-17-6-10(12(19)20)13-14-17/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyUPEDNMFPKIYTAV-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.47
Rot. Bonds3

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

1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 114539319) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID114539319
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCC1CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)N1C
InChIInChI=1S/C12H19N5O3/c1-8-4-16(5-9(2)15(8)3)11(18)7-17-6-10(12(19)20)13-14-17/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyUPEDNMFPKIYTAV-UHFFFAOYSA-N
XLogP-0.47
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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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Related Compounds

1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289138
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 102745110
1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289534
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289739
1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66290172
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63608693
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66287894
1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66288894
1-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288927
1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 43544795

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (CID 114539319) is 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is CC1CN(C(=O)Cn2cc(C(=O)O)nn2)CC(C)N1C.
What is the InChIKey of 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is UPEDNMFPKIYTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8-4-16(5-9(2)15(8)3)11(18)7-17-6-10(12(19)20)13-14-17/h6,8-9H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114539319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).