1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid

C14H14N4O5 — CID 20852247

IUPAC1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCCc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H14N4O5/c1-2-8-5-3-4-6-9(8)15-10(19)7-18-12(14(22)23)11(13(20)21)16-17-18/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)(H,22,23)
InChIKeyHOJXNFABQMKHDC-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.88
Rot. Bonds6

About 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid

1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (PubChem CID 20852247) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
PubChem CID20852247
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCCc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H14N4O5/c1-2-8-5-3-4-6-9(8)15-10(19)7-18-12(14(22)23)11(13(20)21)16-17-18/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)(H,22,23)
InChIKeyHOJXNFABQMKHDC-UHFFFAOYSA-N
XLogP0.88
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865
1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707385
1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707371
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
N-(2-ethylphenyl)-2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetamide
CID 1426270
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366258
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
N-(2-ethylphenyl)-2-(5-pyridin-4-yltetrazol-2-yl)acetamide
CID 5301595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (CID 20852247) is 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is CCc1ccccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is HOJXNFABQMKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-2-8-5-3-4-6-9(8)15-10(19)7-18-12(14(22)23)11(13(20)21)16-17-18/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)(H,22,23).
What are the key properties of 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 20852247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).