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

C8H12N4OS2 — CID 168670309

IUPAC1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CS)CC2=O)n1
InChIInChI=1S/C8H12N4OS2/c1-15-8-9-7(10-11-8)12-3-5(4-14)2-6(12)13/h5,14H,2-4H2,1H3,(H,9,10,11)
InChIKeyWYSYOIWSBNQVPG-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.81
Rot. Bonds3

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

1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670309) has the molecular formula C8H12N4OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670309
Molecular FormulaC8H12N4OS2
Molecular Weight244.34 g/mol
Exact Mass244.05
IUPAC Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CS)CC2=O)n1
InChIInChI=1S/C8H12N4OS2/c1-15-8-9-7(10-11-8)12-3-5(4-14)2-6(12)13/h5,14H,2-4H2,1H3,(H,9,10,11)
InChIKeyWYSYOIWSBNQVPG-UHFFFAOYSA-N
XLogP0.81
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675818
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714222
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7704584
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7704585
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 43212638
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-methylpyrrolidin-2-one
CID 64265235
1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108756522
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108756525
1-[3-(dimethylamino)propyl]-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108809966
4-ethynyl-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168500988
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
4-(chloromethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168507632

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670309) is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(CS)CC2=O)n1.
What is the InChIKey of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is WYSYOIWSBNQVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS2/c1-15-8-9-7(10-11-8)12-3-5(4-14)2-6(12)13/h5,14H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 244.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).