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

C8H13N3O3 — CID 107410428

IUPAC5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCC(CCCC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-6(3-2-4-7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyMRRREYRZEZOJNT-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.39
Rot. Bonds5

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

5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (PubChem CID 107410428) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
PubChem CID107410428
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCC(CCCC(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-6(3-2-4-7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyMRRREYRZEZOJNT-UHFFFAOYSA-N
XLogP0.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (CID 107410428) is 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.
What is the SMILES notation for 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The canonical SMILES for 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is CC(CCCC(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The InChIKey is MRRREYRZEZOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(3-2-4-7(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-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is sourced from PubChem (CID 107410428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).