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

C8H13N3O3 — CID 107410258

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-2-3-4-6(7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyFRDGQEYXMFBLTJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.39
Rot. Bonds5

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

2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (PubChem CID 107410258) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
PubChem CID107410258
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCCCCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-2-3-4-6(7(12)13)11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyFRDGQEYXMFBLTJ-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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Related Compounds

6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410211
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
7-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
CID 107410249
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410263
2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410276
1-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410282
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
3-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410420

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (CID 107410258) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is CCCCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The InChIKey is FRDGQEYXMFBLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-2-3-4-6(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 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
2-(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 2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is sourced from PubChem (CID 107410258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).