1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid

C7H9N3O4 — CID 134692216

IUPAC1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCOC(=O)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(9-10)7(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyJEQMQIKGBPPWMF-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.46
Rot. Bonds4

About 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid

1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 134692216) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID134692216
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCOC(=O)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(9-10)7(12)13/h4H,2-3H2,1H3,(H,12,13)
InChIKeyJEQMQIKGBPPWMF-UHFFFAOYSA-N
XLogP-0.46
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid (CID 134692216) is 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid is CCOC(=O)Cn1cnc(C(=O)O)n1.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is JEQMQIKGBPPWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-2-14-5(11)3-10-4-8-6(9-10)7(12)13/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 134692216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).