1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone

C18H20FN3O2 — CID 137412500

IUPAC1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C18H20FN3O2/c19-14-11-15(13-4-2-1-3-5-13)22-18(14)20-17(21-22)16(23)10-12-6-8-24-9-7-12/h1-5,12,14-15H,6-11H2/t14-,15-/m0/s1
InChIKeyUVLZUZKQZLGLJM-GJZGRUSLSA-N
MW329.37 g/mol
LogP3.28
Rot. Bonds4

About 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone

1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 137412500) has the molecular formula C18H20FN3O2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID137412500
Molecular FormulaC18H20FN3O2
Molecular Weight329.37 g/mol
Exact Mass329.15
IUPAC Name1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C18H20FN3O2/c19-14-11-15(13-4-2-1-3-5-13)22-18(14)20-17(21-22)16(23)10-12-6-8-24-9-7-12/h1-5,12,14-15H,6-11H2/t14-,15-/m0/s1
InChIKeyUVLZUZKQZLGLJM-GJZGRUSLSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

2-bromo-1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethanone
CID 137408362
(5S,7S)-N,N-dicyclopropyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134564012
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylpropan-1-one
CID 138504526
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
azetidin-1-yl-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563867
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
CID 162223799
(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134563941
[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412417
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 137408328
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
(5R,7R)-7-fluoro-N-methoxy-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 137412416

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone (CID 137412500) is 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is UVLZUZKQZLGLJM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-14-11-15(13-4-2-1-3-5-13)22-18(14)20-17(21-22)16(23)10-12-6-8-24-9-7-12/h1-5,12,14-15H,6-11H2/t14-,15-/m0/s1.
What are the key properties of 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone?
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 329.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 137412500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).