4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole

C12H14N4O4S — CID 12004733

IUPAC4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole
SMILESO=C1CCCN1c1ccc(S(=O)(=O)O)cc1.c1nc[nH]n1
InChIInChI=1S/C10H11NO4S.C2H3N3/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;1-3-2-5-4-1/h3-6H,1-2,7H2,(H,13,14,15);1-2H,(H,3,4,5)
InChIKeyPSNWIMQESSMKKT-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.86
Rot. Bonds2

About 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole

4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole (PubChem CID 12004733) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole
PubChem CID12004733
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole
SMILESO=C1CCCN1c1ccc(S(=O)(=O)O)cc1.c1nc[nH]n1
InChIInChI=1S/C10H11NO4S.C2H3N3/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;1-3-2-5-4-1/h3-6H,1-2,7H2,(H,13,14,15);1-2H,(H,3,4,5)
InChIKeyPSNWIMQESSMKKT-UHFFFAOYSA-N
XLogP0.86
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole?
The IUPAC name of 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole (CID 12004733) is 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole.
What is the SMILES notation for 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole?
The canonical SMILES for 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole is O=C1CCCN1c1ccc(S(=O)(=O)O)cc1.c1nc[nH]n1.
What is the InChIKey of 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole?
The InChIKey is PSNWIMQESSMKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S.C2H3N3/c12-10-2-1-7-11(10)8-3-5-9(6-4-8)16(13,14)15;1-3-2-5-4-1/h3-6H,1-2,7H2,(H,13,14,15);1-2H,(H,3,4,5).
What are the key properties of 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole?
4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole has a molecular weight of 310.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopyrrolidin-1-yl)benzenesulfonic acid;1H-1,2,4-triazole is sourced from PubChem (CID 12004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).