dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate

C18H22N4O5 — CID 15990545

IUPACdimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCc1ccc(NC(=O)C(CC)n2nnc(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C18H22N4O5/c1-5-11-7-9-12(10-8-11)19-16(23)13(6-2)22-15(18(25)27-4)14(20-21-22)17(24)26-3/h7-10,13H,5-6H2,1-4H3,(H,19,23)
InChIKeyHTVPIMMBOMYQQV-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.00
Rot. Bonds7

About dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate

dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (PubChem CID 15990545) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
PubChem CID15990545
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Namedimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCc1ccc(NC(=O)C(CC)n2nnc(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C18H22N4O5/c1-5-11-7-9-12(10-8-11)19-16(23)13(6-2)22-15(18(25)27-4)14(20-21-22)17(24)26-3/h7-10,13H,5-6H2,1-4H3,(H,19,23)
InChIKeyHTVPIMMBOMYQQV-UHFFFAOYSA-N
XLogP2.00
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (CID 15990545) is dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is CCc1ccc(NC(=O)C(CC)n2nnc(C(=O)OC)c2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The InChIKey is HTVPIMMBOMYQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-11-7-9-12(10-8-11)19-16(23)13(6-2)22-15(18(25)27-4)14(20-21-22)17(24)26-3/h7-10,13H,5-6H2,1-4H3,(H,19,23).
What are the key properties of dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).