2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid

C6H8N4O4S — CID 118393942

IUPAC2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid
SMILESCC1C(n2ccnn2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C6H8N4O4S/c1-4-5(9-3-2-7-8-9)6(11)10(4)15(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyYMDNGACEEYCFCZ-UHFFFAOYSA-N
MW232.22 g/mol
LogP-1.15
Rot. Bonds2

About 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid

2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid (PubChem CID 118393942) has the molecular formula C6H8N4O4S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid
PubChem CID118393942
Molecular FormulaC6H8N4O4S
Molecular Weight232.22 g/mol
Exact Mass232.03
IUPAC Name2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid
SMILESCC1C(n2ccnn2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C6H8N4O4S/c1-4-5(9-3-2-7-8-9)6(11)10(4)15(12,13)14/h2-5H,1H3,(H,12,13,14)
InChIKeyYMDNGACEEYCFCZ-UHFFFAOYSA-N
XLogP-1.15
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid?
The IUPAC name of 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid (CID 118393942) is 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid.
What is the SMILES notation for 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid?
The canonical SMILES for 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid is CC1C(n2ccnn2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid?
The InChIKey is YMDNGACEEYCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4S/c1-4-5(9-3-2-7-8-9)6(11)10(4)15(12,13)14/h2-5H,1H3,(H,12,13,14).
What are the key properties of 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid?
2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid has a molecular weight of 232.22 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-3-(triazol-1-yl)azetidine-1-sulfonic acid is sourced from PubChem (CID 118393942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).