ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate

C13H21N5O3 — CID 82202749

IUPACethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2CCC(C)CC2)c1N
InChIInChI=1S/C13H21N5O3/c1-3-21-13(20)11-12(14)18(16-15-11)8-10(19)17-6-4-9(2)5-7-17/h9H,3-8,14H2,1-2H3
InChIKeyIHCLZQHMNFRWDB-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.30
Rot. Bonds4

About ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate

ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 82202749) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate
PubChem CID82202749
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nameethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2CCC(C)CC2)c1N
InChIInChI=1S/C13H21N5O3/c1-3-21-13(20)11-12(14)18(16-15-11)8-10(19)17-6-4-9(2)5-7-17/h9H,3-8,14H2,1-2H3
InChIKeyIHCLZQHMNFRWDB-UHFFFAOYSA-N
XLogP0.30
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate (CID 82202749) is ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)N2CCC(C)CC2)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is IHCLZQHMNFRWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-21-13(20)11-12(14)18(16-15-11)8-10(19)17-6-4-9(2)5-7-17/h9H,3-8,14H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate?
ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 82202749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).