3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid

C9H10N4O4S — CID 168707361

IUPAC3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCC(=O)SC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1
InChIInChI=1S/C9H10N4O4S/c1-4(14)18-5-2-6(15)13(3-5)9-10-7(8(16)17)11-12-9/h5H,2-3H2,1H3,(H,16,17)(H,10,11,12)
InChIKeyUZCQHCCTLCEKQV-UHFFFAOYSA-N
MW270.27 g/mol
LogP-0.11
Rot. Bonds3

About 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid

3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 168707361) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID168707361
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
SMILESCC(=O)SC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1
InChIInChI=1S/C9H10N4O4S/c1-4(14)18-5-2-6(15)13(3-5)9-10-7(8(16)17)11-12-9/h5H,2-3H2,1H3,(H,16,17)(H,10,11,12)
InChIKeyUZCQHCCTLCEKQV-UHFFFAOYSA-N
XLogP-0.11
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid (CID 168707361) is 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid is CC(=O)SC1CC(=O)N(c2n[nH]c(C(=O)O)n2)C1.
What is the InChIKey of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is UZCQHCCTLCEKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-4(14)18-5-2-6(15)13(3-5)9-10-7(8(16)17)11-12-9/h5H,2-3H2,1H3,(H,16,17)(H,10,11,12).
What are the key properties of 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid?
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 270.27 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 168707361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).