3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid

C11H17N3O4 — CID 103973917

IUPAC3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ncnn1CC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-14-8(12-7-13-14)6-11(3,9(15)16)10(17)18-5-2/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyGIMDEUPXWFNDTD-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.49
Rot. Bonds6

About 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid

3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 103973917) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID103973917
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ncnn1CC)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-4-14-8(12-7-13-14)6-11(3,9(15)16)10(17)18-5-2/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyGIMDEUPXWFNDTD-UHFFFAOYSA-N
XLogP0.49
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid (CID 103973917) is 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1ncnn1CC)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is GIMDEUPXWFNDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-14-8(12-7-13-14)6-11(3,9(15)16)10(17)18-5-2/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid?
3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 103973917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).