2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C6H6F3N3O2S — CID 151978947

IUPAC2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)CCC2)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2S/c7-6(8,9)15(13,14)5-10-4-2-1-3-12(4)11-5/h1-3H2
InChIKeyUCGLWDNIXUILBD-UHFFFAOYSA-N
MW241.19 g/mol
LogP0.52
Rot. Bonds1

About 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 151978947) has the molecular formula C6H6F3N3O2S and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID151978947
Molecular FormulaC6H6F3N3O2S
Molecular Weight241.19 g/mol
Exact Mass241.01
IUPAC Name2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)CCC2)C(F)(F)F
InChIInChI=1S/C6H6F3N3O2S/c7-6(8,9)15(13,14)5-10-4-2-1-3-12(4)11-5/h1-3H2
InChIKeyUCGLWDNIXUILBD-UHFFFAOYSA-N
XLogP0.52
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 151978947) is 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)CCC2)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is UCGLWDNIXUILBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2S/c7-6(8,9)15(13,14)5-10-4-2-1-3-12(4)11-5/h1-3H2.
What are the key properties of 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 241.19 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 151978947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).