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

C15H18N4O3 — CID 3237719

IUPACethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1
InChIInChI=1S/C15H18N4O3/c1-3-11-5-7-12(8-6-11)16-14(20)10-19-9-13(17-18-19)15(21)22-4-2/h5-9H,3-4,10H2,1-2H3,(H,16,20)
InChIKeyIFOMLNDYAGRXLZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.66
Rot. Bonds6

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

ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 3237719) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID3237719
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1
InChIInChI=1S/C15H18N4O3/c1-3-11-5-7-12(8-6-11)16-14(20)10-19-9-13(17-18-19)15(21)22-4-2/h5-9H,3-4,10H2,1-2H3,(H,16,20)
InChIKeyIFOMLNDYAGRXLZ-UHFFFAOYSA-N
XLogP1.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
diethyl 1-{2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3242111
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
diethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3244441
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
ethyl 1-{2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 11957200
dimethyl 1-{1-[(4-ethylphenyl)amino]-1-oxobutan-2-yl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 15990545
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155568284
[3-[(4-Ethoxycarbonyltriazol-1-yl)methyl]phenyl]boronic acid
CID 168278418
ethyl 1-({[2-(ethoxycarbonyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4-carboxylate
CID 3239545
ethyl 1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849724

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 3237719) is ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccc(CC)cc2)nn1.
What is the InChIKey of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is IFOMLNDYAGRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-11-5-7-12(8-6-11)16-14(20)10-19-9-13(17-18-19)15(21)22-4-2/h5-9H,3-4,10H2,1-2H3,(H,16,20).
What are the key properties of ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 3237719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).