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

C7H11N3O3 — CID 107410325

IUPAC5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c11-6(12)3-1-2-4-10-5-8-9-7(10)13/h5H,1-4H2,(H,9,13)(H,11,12)
InChIKeyHOZUFPGGOVAPAE-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.17
Rot. Bonds5

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

5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 107410325) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID107410325
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)CCCCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c11-6(12)3-1-2-4-10-5-8-9-7(10)13/h5H,1-4H2,(H,9,13)(H,11,12)
InChIKeyHOZUFPGGOVAPAE-UHFFFAOYSA-N
XLogP-0.17
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methyl-5-oxo-1,2,4-triazol-1-yl)pentanoic acid
CID 81947274
6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410211
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410224
7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
CID 107410249
4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410326
4-methyl-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410424
5-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410428
2-methyl-5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410432

Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 107410325) is 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is O=C(O)CCCCn1cn[nH]c1=O.
What is the InChIKey of 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is HOZUFPGGOVAPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c11-6(12)3-1-2-4-10-5-8-9-7(10)13/h5H,1-4H2,(H,9,13)(H,11,12).
What are the key properties of 5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.17, 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)pentanoic acid is sourced from PubChem (CID 107410325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).