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

C8H13N3O4 — CID 107410386

IUPAC5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCOCCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O4/c1-15-4-2-3-6(7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyJULOQNOCYUZXPP-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.38
Rot. Bonds6

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

5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 107410386) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID107410386
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCOCCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O4/c1-15-4-2-3-6(7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyJULOQNOCYUZXPP-UHFFFAOYSA-N
XLogP-0.38
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-5-oxo-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410426

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 107410386) is 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is COCCCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is JULOQNOCYUZXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-15-4-2-3-6(7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 215.21 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 107410386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).