2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid

C9H13N3O4 — CID 18739523

IUPAC2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCCOC(=O)Cc1nc(C(C)C(=O)O)n[nH]1
InChIInChI=1S/C9H13N3O4/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12)
InChIKeyQXAXTXGBUGDOFK-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.10
Rot. Bonds5

About 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid

2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 18739523) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
PubChem CID18739523
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESCCOC(=O)Cc1nc(C(C)C(=O)O)n[nH]1
InChIInChI=1S/C9H13N3O4/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12)
InChIKeyQXAXTXGBUGDOFK-UHFFFAOYSA-N
XLogP0.10
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid (CID 18739523) is 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid is CCOC(=O)Cc1nc(C(C)C(=O)O)n[nH]1.
What is the InChIKey of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is QXAXTXGBUGDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12).
What are the key properties of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid?
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 18739523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).