ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate

C12H21N5O3 — CID 82202784

IUPACethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCN(C)C(=O)Cn1nnc(C(=O)OCC)c1N
InChIInChI=1S/C12H21N5O3/c1-4-6-7-16(3)9(18)8-17-11(13)10(14-15-17)12(19)20-5-2/h4-8,13H2,1-3H3
InChIKeyLUZCJASPTBEOQY-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.30
Rot. Bonds7

About ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate

ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 82202784) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
PubChem CID82202784
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Nameethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCCCN(C)C(=O)Cn1nnc(C(=O)OCC)c1N
InChIInChI=1S/C12H21N5O3/c1-4-6-7-16(3)9(18)8-17-11(13)10(14-15-17)12(19)20-5-2/h4-8,13H2,1-3H3
InChIKeyLUZCJASPTBEOQY-UHFFFAOYSA-N
XLogP0.30
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate (CID 82202784) is ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate is CCCCN(C)C(=O)Cn1nnc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is LUZCJASPTBEOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-6-7-16(3)9(18)8-17-11(13)10(14-15-17)12(19)20-5-2/h4-8,13H2,1-3H3.
What are the key properties of ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate?
ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 0.30, 7 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-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 82202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).