diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate

C16H18N4O5 — CID 3668878

IUPACdiethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N4O5/c1-3-24-15(22)13-14(16(23)25-4-2)20(19-18-13)10-12(21)17-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,17,21)
InChIKeyWOJQYVDJMNZBSC-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.27
Rot. Bonds7

About diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate

diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate (PubChem CID 3668878) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate
PubChem CID3668878
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Namediethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H18N4O5/c1-3-24-15(22)13-14(16(23)25-4-2)20(19-18-13)10-12(21)17-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,17,21)
InChIKeyWOJQYVDJMNZBSC-UHFFFAOYSA-N
XLogP1.27
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate (CID 3668878) is diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate?
The InChIKey is WOJQYVDJMNZBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-3-24-15(22)13-14(16(23)25-4-2)20(19-18-13)10-12(21)17-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,17,21).
What are the key properties of diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate?
diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-anilino-2-oxoethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 3668878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).