1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C7H9FN4O3S2 — CID 168714222

IUPAC1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSc1n[nH]c(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C7H9FN4O3S2/c1-16-7-9-6(10-11-7)12-3-4(2-5(12)13)17(8,14)15/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyVSTVIZQHAVXXOF-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.07
Rot. Bonds3

About 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714222) has the molecular formula C7H9FN4O3S2 and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714222
Molecular FormulaC7H9FN4O3S2
Molecular Weight280.31 g/mol
Exact Mass280.01
IUPAC Name1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSc1n[nH]c(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C7H9FN4O3S2/c1-16-7-9-6(10-11-7)12-3-4(2-5(12)13)17(8,14)15/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyVSTVIZQHAVXXOF-UHFFFAOYSA-N
XLogP-0.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.07
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-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714222) is 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is CSc1n[nH]c(N2CC(S(=O)(=O)F)CC2=O)n1.
What is the InChIKey of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is VSTVIZQHAVXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN4O3S2/c1-16-7-9-6(10-11-7)12-3-4(2-5(12)13)17(8,14)15/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 280.31 g/mol, XLogP of -0.07, 3 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-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).