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

C14H16FN3O3S — CID 138586234

IUPAC(5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOCCS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H16FN3O3S/c1-21-7-8-22(19,20)14-16-13-11(15)9-12(18(13)17-14)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyWLFUXCIQUYNQFM-RYUDHWBXSA-N
MW325.37 g/mol
LogP1.70
Rot. Bonds5

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

(5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586234) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586234
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name(5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOCCS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H16FN3O3S/c1-21-7-8-22(19,20)14-16-13-11(15)9-12(18(13)17-14)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyWLFUXCIQUYNQFM-RYUDHWBXSA-N
XLogP1.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586234) is (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COCCS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is WLFUXCIQUYNQFM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-21-7-8-22(19,20)14-16-13-11(15)9-12(18(13)17-14)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 325.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-2-(2-methoxyethylsulfonyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).