1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione

C8H11N5O2S — CID 38655126

IUPAC1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESNc1nc(SCCN2C(=O)CCC2=O)n[nH]1
InChIInChI=1S/C8H11N5O2S/c9-7-10-8(12-11-7)16-4-3-13-5(14)1-2-6(13)15/h1-4H2,(H3,9,10,11,12)
InChIKeyLCOOZYWTEDWDGL-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.37
Rot. Bonds4

About 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 38655126) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID38655126
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESNc1nc(SCCN2C(=O)CCC2=O)n[nH]1
InChIInChI=1S/C8H11N5O2S/c9-7-10-8(12-11-7)16-4-3-13-5(14)1-2-6(13)15/h1-4H2,(H3,9,10,11,12)
InChIKeyLCOOZYWTEDWDGL-UHFFFAOYSA-N
XLogP-0.37
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 38655126) is 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is Nc1nc(SCCN2C(=O)CCC2=O)n[nH]1.
What is the InChIKey of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is LCOOZYWTEDWDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c9-7-10-8(12-11-7)16-4-3-13-5(14)1-2-6(13)15/h1-4H2,(H3,9,10,11,12).
What are the key properties of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 241.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 38655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).