1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid

C9H14N4O4 — CID 103239565

IUPAC1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOC(=O)CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H14N4O4/c1-2-17-8(14)5-10-3-4-13-6-7(9(15)16)11-12-13/h6,10H,2-5H2,1H3,(H,15,16)
InChIKeyFDXLFMFHWZOYQB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.87
Rot. Bonds7

About 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103239565) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID103239565
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCOC(=O)CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H14N4O4/c1-2-17-8(14)5-10-3-4-13-6-7(9(15)16)11-12-13/h6,10H,2-5H2,1H3,(H,15,16)
InChIKeyFDXLFMFHWZOYQB-UHFFFAOYSA-N
XLogP-0.87
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid (CID 103239565) is 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid is CCOC(=O)CNCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is FDXLFMFHWZOYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-17-8(14)5-10-3-4-13-6-7(9(15)16)11-12-13/h6,10H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103239565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).