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

C8H11N3O4 — CID 107410399

IUPAC4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C8H11N3O4/c12-6(13)8(1-3-15-4-2-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyUEKFBJZFSKTYRX-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.84
Rot. Bonds2

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

4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid (PubChem CID 107410399) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid
PubChem CID107410399
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(n2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C8H11N3O4/c12-6(13)8(1-3-15-4-2-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13)
InChIKeyUEKFBJZFSKTYRX-UHFFFAOYSA-N
XLogP-0.84
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(hydroxymethyl)oxan-4-yl]-1H-1,2,4-triazol-5-one
CID 106299510
3-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
CID 107410345
4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid
CID 107410410

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid (CID 107410399) is 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid is O=C(O)C1(n2cn[nH]c2=O)CCOCC1.
What is the InChIKey of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid?
The InChIKey is UEKFBJZFSKTYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-6(13)8(1-3-15-4-2-8)11-5-9-10-7(11)14/h5H,1-4H2,(H,10,14)(H,12,13).
What are the key properties of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid?
4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 107410399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).