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

C9H13N3O4 — CID 107410410

IUPAC4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C9H13N3O4/c13-7(14)9(1-3-16-4-2-9)5-12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyGDABEMHEYIDHFF-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.55
Rot. Bonds3

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

4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid (PubChem CID 107410410) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid
PubChem CID107410410
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2cn[nH]c2=O)CCOCC1
InChIInChI=1S/C9H13N3O4/c13-7(14)9(1-3-16-4-2-9)5-12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14)
InChIKeyGDABEMHEYIDHFF-UHFFFAOYSA-N
XLogP-0.55
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid (CID 107410410) is 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid is O=C(O)C1(Cn2cn[nH]c2=O)CCOCC1.
What is the InChIKey of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is GDABEMHEYIDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-7(14)9(1-3-16-4-2-9)5-12-6-10-11-8(12)15/h6H,1-5H2,(H,11,15)(H,13,14).
What are the key properties of 4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid?
4-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -0.55, 3 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)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 107410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).