[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C8H8BrFN4O3S — CID 168677351

IUPAC[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ncc(Br)nn1
InChIInChI=1S/C8H8BrFN4O3S/c9-6-2-11-8(13-12-6)14-3-5(1-7(14)15)4-18(10,16)17/h2,5H,1,3-4H2
InChIKeySKPPBVAZOZPSRT-UHFFFAOYSA-N
MW339.15 g/mol
LogP0.29
Rot. Bonds3

About [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677351) has the molecular formula C8H8BrFN4O3S and a molecular weight of 339.15 g/mol. Its IUPAC name is [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677351
Molecular FormulaC8H8BrFN4O3S
Molecular Weight339.15 g/mol
Exact Mass337.95
IUPAC Name[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ncc(Br)nn1
InChIInChI=1S/C8H8BrFN4O3S/c9-6-2-11-8(13-12-6)14-3-5(1-7(14)15)4-18(10,16)17/h2,5H,1,3-4H2
InChIKeySKPPBVAZOZPSRT-UHFFFAOYSA-N
XLogP0.29
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677345
1-(6-bromo-1,2,4-triazin-3-yl)-4-hydroxypyrrolidin-2-one
CID 168703642
[1-(3,5-dibromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677358
[1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677367
[1-(3-bromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677375
[1-(4-amino-5-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677750
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(5-chloroquinazolin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677864
[1-(5-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681706
[5-oxo-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677464
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
[1-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676296

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677351) is [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ncc(Br)nn1.
What is the InChIKey of [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is SKPPBVAZOZPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN4O3S/c9-6-2-11-8(13-12-6)14-3-5(1-7(14)15)4-18(10,16)17/h2,5H,1,3-4H2.
What are the key properties of [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 339.15 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).