1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid

C10H15N3O5 — CID 82202521

IUPAC1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCCOCCOC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H15N3O5/c1-2-3-17-4-5-18-9(14)7-13-6-8(10(15)16)11-12-13/h6H,2-5,7H2,1H3,(H,15,16)
InChIKeyHGBCCKIFLFWAOG-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.05
Rot. Bonds8

About 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 82202521) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID82202521
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
SMILESCCCOCCOC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C10H15N3O5/c1-2-3-17-4-5-18-9(14)7-13-6-8(10(15)16)11-12-13/h6H,2-5,7H2,1H3,(H,15,16)
InChIKeyHGBCCKIFLFWAOG-UHFFFAOYSA-N
XLogP-0.05
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202589
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid (CID 82202521) is 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid is CCCOCCOC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is HGBCCKIFLFWAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-2-3-17-4-5-18-9(14)7-13-6-8(10(15)16)11-12-13/h6H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of -0.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82202521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).