diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C17H20N4O5 — CID 3244441

IUPACdiethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C17H20N4O5/c1-4-25-16(23)14-15(17(24)26-5-2)21(20-19-14)10-13(22)18-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,18,22)
InChIKeyJLMLZZCPLJFKRH-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.58
Rot. Bonds7

About diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 3244441) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID3244441
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namediethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C17H20N4O5/c1-4-25-16(23)14-15(17(24)26-5-2)21(20-19-14)10-13(22)18-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,18,22)
InChIKeyJLMLZZCPLJFKRH-UHFFFAOYSA-N
XLogP1.58
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 3244441) is diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccc(C)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is JLMLZZCPLJFKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-4-25-16(23)14-15(17(24)26-5-2)21(20-19-14)10-13(22)18-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,18,22).
What are the key properties of diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 3244441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).