dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C16H18N4O6 — CID 15990542

IUPACdimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C16H18N4O6/c1-4-26-11-7-5-10(6-8-11)17-12(21)9-20-14(16(23)25-3)13(18-19-20)15(22)24-2/h5-8H,4,9H2,1-3H3,(H,17,21)
InChIKeyALMPAIHFUAGUKF-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.89
Rot. Bonds7

About dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 15990542) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID15990542
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Namedimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C16H18N4O6/c1-4-26-11-7-5-10(6-8-11)17-12(21)9-20-14(16(23)25-3)13(18-19-20)15(22)24-2/h5-8H,4,9H2,1-3H3,(H,17,21)
InChIKeyALMPAIHFUAGUKF-UHFFFAOYSA-N
XLogP0.89
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 15990542) is dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOc1ccc(NC(=O)Cn2nnc(C(=O)OC)c2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is ALMPAIHFUAGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c1-4-26-11-7-5-10(6-8-11)17-12(21)9-20-14(16(23)25-3)13(18-19-20)15(22)24-2/h5-8H,4,9H2,1-3H3,(H,17,21).
What are the key properties of dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 362.34 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15990542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).