5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid

C8H11N3O5 — CID 107410426

IUPAC5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCOC(=O)CCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O5/c1-16-6(12)3-2-5(7(13)14)11-4-9-10-8(11)15/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14)
InChIKeyIDGDEYPZQRIOAG-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.85
Rot. Bonds5

About 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid

5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 107410426) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID107410426
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCOC(=O)CCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O5/c1-16-6(12)3-2-5(7(13)14)11-4-9-10-8(11)15/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14)
InChIKeyIDGDEYPZQRIOAG-UHFFFAOYSA-N
XLogP-0.85
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-Dioxo-1,2,4-triazolidin-4-yl)-5-methoxy-5-oxopentanoic acid
CID 107409586
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanedioic acid
CID 107410269
5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410386

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 107410426) is 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is COC(=O)CCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is IDGDEYPZQRIOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-16-6(12)3-2-5(7(13)14)11-4-9-10-8(11)15/h4-5H,2-3H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 229.19 g/mol, XLogP of -0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 107410426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).