(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

C8H9N5O4S — CID 11403005

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)ON2C(=O)CCC2=O)n[nH]1
InChIInChI=1S/C8H9N5O4S/c9-7-10-8(12-11-7)18-3-6(16)17-13-4(14)1-2-5(13)15/h1-3H2,(H3,9,10,11,12)
InChIKeyHARQCQQHLRAERA-UHFFFAOYSA-N
MW271.26 g/mol
LogP-0.91
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 11403005) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID11403005
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)ON2C(=O)CCC2=O)n[nH]1
InChIInChI=1S/C8H9N5O4S/c9-7-10-8(12-11-7)18-3-6(16)17-13-4(14)1-2-5(13)15/h1-3H2,(H3,9,10,11,12)
InChIKeyHARQCQQHLRAERA-UHFFFAOYSA-N
XLogP-0.91
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 8010394
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 38655126
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 43638488

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 11403005) is (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is Nc1nc(SCC(=O)ON2C(=O)CCC2=O)n[nH]1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is HARQCQQHLRAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c9-7-10-8(12-11-7)18-3-6(16)17-13-4(14)1-2-5(13)15/h1-3H2,(H3,9,10,11,12).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 271.26 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 11403005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).