ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate

C16H18N4O5 — CID 3239545

IUPACethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2C(=O)OCC)nn1
InChIInChI=1S/C16H18N4O5/c1-3-24-15(22)11-7-5-6-8-12(11)17-14(21)10-20-9-13(18-19-20)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,21)
InChIKeyNDKMBJSOTXTPFB-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.27
Rot. Bonds7

About ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 3239545) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID3239545
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Nameethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2C(=O)OCC)nn1
InChIInChI=1S/C16H18N4O5/c1-3-24-15(22)11-7-5-6-8-12(11)17-14(21)10-20-9-13(18-19-20)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,21)
InChIKeyNDKMBJSOTXTPFB-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 ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 3239545) is ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccccc2C(=O)OCC)nn1.
What is the InChIKey of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is NDKMBJSOTXTPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-3-24-15(22)11-7-5-6-8-12(11)17-14(21)10-20-9-13(18-19-20)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,21).
What are the key properties of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate 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 ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 3239545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).