4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

C9H12N4OS — CID 168684627

IUPAC4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(SC)n[nH]2)C1
InChIInChI=1S/C9H12N4OS/c1-3-6-4-7(14)13(5-6)8-10-9(15-2)12-11-8/h3,6H,1,4-5H2,2H3,(H,10,11,12)
InChIKeyZZJRWJYMDJGHQP-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.07
Rot. Bonds3

About 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168684627) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168684627
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(SC)n[nH]2)C1
InChIInChI=1S/C9H12N4OS/c1-3-6-4-7(14)13(5-6)8-10-9(15-2)12-11-8/h3,6H,1,4-5H2,2H3,(H,10,11,12)
InChIKeyZZJRWJYMDJGHQP-UHFFFAOYSA-N
XLogP1.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168684627) is 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is C=CC1CC(=O)N(c2nc(SC)n[nH]2)C1.
What is the InChIKey of 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is ZZJRWJYMDJGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-3-6-4-7(14)13(5-6)8-10-9(15-2)12-11-8/h3,6H,1,4-5H2,2H3,(H,10,11,12).
What are the key properties of 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 224.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168684627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).