5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C13H21N5O3 — CID 103118736

IUPAC5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C13H21N5O3/c1-9-3-2-6-17(7-9)11(19)8-18-10(4-5-14)12(13(20)21)15-16-18/h9H,2-8,14H2,1H3,(H,20,21)
InChIKeyNTDUJFBOVQBABP-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.26
Rot. Bonds5

About 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103118736) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103118736
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCCN(C(=O)Cn2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C13H21N5O3/c1-9-3-2-6-17(7-9)11(19)8-18-10(4-5-14)12(13(20)21)15-16-18/h9H,2-8,14H2,1H3,(H,20,21)
InChIKeyNTDUJFBOVQBABP-UHFFFAOYSA-N
XLogP-0.26
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103118808
5-(methoxymethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 102643492
5-(aminomethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 103121398
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
5-(methoxymethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202408
5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 103118721
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103119270
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-phenyltetrazol-5-one
CID 9379927
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
1-[2-(azepan-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62056116
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 35763347

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 103118736) is 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is CC1CCCN(C(=O)Cn2nnc(C(=O)O)c2CCN)C1.
What is the InChIKey of 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is NTDUJFBOVQBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-3-2-6-17(7-9)11(19)8-18-10(4-5-14)12(13(20)21)15-16-18/h9H,2-8,14H2,1H3,(H,20,21).
What are the key properties of 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).