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

C13H21N5O3 — CID 103118808

IUPAC5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCN(C(=O)Cn2nnc(C(=O)O)c2CCN)CC1
InChIInChI=1S/C13H21N5O3/c1-9-3-6-17(7-4-9)11(19)8-18-10(2-5-14)12(13(20)21)15-16-18/h9H,2-8,14H2,1H3,(H,20,21)
InChIKeyLPHOUGQWDIYQFZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.26
Rot. Bonds5

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

5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 103118808) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID103118808
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC1CCN(C(=O)Cn2nnc(C(=O)O)c2CCN)CC1
InChIInChI=1S/C13H21N5O3/c1-9-3-6-17(7-4-9)11(19)8-18-10(2-5-14)12(13(20)21)15-16-18/h9H,2-8,14H2,1H3,(H,20,21)
InChIKeyLPHOUGQWDIYQFZ-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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 103118808) is 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is CC1CCN(C(=O)Cn2nnc(C(=O)O)c2CCN)CC1.
What is the InChIKey of 5-(2-aminoethyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is LPHOUGQWDIYQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-3-6-17(7-4-9)11(19)8-18-10(2-5-14)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-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[2-(4-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-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).