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

C12H11F2N3O2S — CID 138585874

IUPAC2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)CCC2c1ccccc1)C(F)F
InChIInChI=1S/C12H11F2N3O2S/c13-11(14)20(18,19)12-15-10-9(6-7-17(10)16-12)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyPVFXYNCWFGGITH-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.81
Rot. Bonds3

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

2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585874) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585874
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)CCC2c1ccccc1)C(F)F
InChIInChI=1S/C12H11F2N3O2S/c13-11(14)20(18,19)12-15-10-9(6-7-17(10)16-12)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
InChIKeyPVFXYNCWFGGITH-UHFFFAOYSA-N
XLogP1.81
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138585874) is 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)CCC2c1ccccc1)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is PVFXYNCWFGGITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c13-11(14)20(18,19)12-15-10-9(6-7-17(10)16-12)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2.
What are the key properties of 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 299.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).