4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid

C7H9N3O4 — CID 107410363

IUPAC4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O4/c11-6(12)4-1-14-2-5(4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12)
InChIKeyKGTZHSWNUBQEOA-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.16
Rot. Bonds2

About 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid

4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid (PubChem CID 107410363) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
PubChem CID107410363
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O4/c11-6(12)4-1-14-2-5(4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12)
InChIKeyKGTZHSWNUBQEOA-UHFFFAOYSA-N
XLogP-1.16
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.16
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)oxolane-3-carboxylic acid?
The IUPAC name of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid (CID 107410363) is 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid is O=C(O)C1COCC1n1cn[nH]c1=O.
What is the InChIKey of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
The InChIKey is KGTZHSWNUBQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c11-6(12)4-1-14-2-5(4)10-3-8-9-7(10)13/h3-5H,1-2H2,(H,9,13)(H,11,12).
What are the key properties of 4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of -1.16, 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)oxolane-3-carboxylic acid is sourced from PubChem (CID 107410363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).