[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C8H11FN4O3S2 — CID 168675818

IUPAC[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1n[nH]c(N2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C8H11FN4O3S2/c1-17-8-10-7(11-12-8)13-3-5(2-6(13)14)4-18(9,15)16/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMXYLIYJICXAUHP-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.18
Rot. Bonds4

About [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675818) has the molecular formula C8H11FN4O3S2 and a molecular weight of 294.33 g/mol. Its IUPAC name is [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675818
Molecular FormulaC8H11FN4O3S2
Molecular Weight294.33 g/mol
Exact Mass294.03
IUPAC Name[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCSc1n[nH]c(N2CC(CS(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C8H11FN4O3S2/c1-17-8-10-7(11-12-8)13-3-5(2-6(13)14)4-18(9,15)16/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMXYLIYJICXAUHP-UHFFFAOYSA-N
XLogP0.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675818) is [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CSc1n[nH]c(N2CC(CS(=O)(=O)F)CC2=O)n1.
What is the InChIKey of [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is MXYLIYJICXAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN4O3S2/c1-17-8-10-7(11-12-8)13-3-5(2-6(13)14)4-18(9,15)16/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 294.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).