6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid

C8H13N3O3 — CID 107410211

IUPAC6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c12-7(13)4-2-1-3-5-11-6-9-10-8(11)14/h6H,1-5H2,(H,10,14)(H,12,13)
InChIKeyYVHFKGUTNOZDNC-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.22
Rot. Bonds6

About 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid

6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (PubChem CID 107410211) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
PubChem CID107410211
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESO=C(O)CCCCCn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c12-7(13)4-2-1-3-5-11-6-9-10-8(11)14/h6H,1-5H2,(H,10,14)(H,12,13)
InChIKeyYVHFKGUTNOZDNC-UHFFFAOYSA-N
XLogP0.22
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.22
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

6-(4-Methyl-5-oxo-1,2,4-triazol-1-yl)hexanoic acid
CID 81946692
7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
CID 107410249
2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410258
5-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410325
4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410326
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
4-ethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410332
4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
CID 107410333
5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid
CID 107410334
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410348
4,4-dimethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410350
5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid
CID 107410355

Frequently Asked Questions

What is the IUPAC name of 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The IUPAC name of 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (CID 107410211) is 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.
What is the SMILES notation for 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The canonical SMILES for 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is O=C(O)CCCCCn1cn[nH]c1=O.
What is the InChIKey of 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The InChIKey is YVHFKGUTNOZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-7(13)4-2-1-3-5-11-6-9-10-8(11)14/h6H,1-5H2,(H,10,14)(H,12,13).
What are the key properties of 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is sourced from PubChem (CID 107410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).