(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

C16H13F4N3O — CID 137408328

IUPAC(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1C(F)(F)F
InChIInChI=1S/C16H13F4N3O/c17-11-7-12(8-4-2-1-3-5-8)23-15(11)21-14(22-23)13(24)9-6-10(9)16(18,19)20/h1-5,9-12H,6-7H2
InChIKeyDYXZMVPLKZZQMM-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.66
Rot. Bonds3

About (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 137408328) has the molecular formula C16H13F4N3O and a molecular weight of 339.29 g/mol. Its IUPAC name is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
PubChem CID137408328
Molecular FormulaC16H13F4N3O
Molecular Weight339.29 g/mol
Exact Mass339.10
IUPAC Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1C(F)(F)F
InChIInChI=1S/C16H13F4N3O/c17-11-7-12(8-4-2-1-3-5-8)23-15(11)21-14(22-23)13(24)9-6-10(9)16(18,19)20/h1-5,9-12H,6-7H2
InChIKeyDYXZMVPLKZZQMM-UHFFFAOYSA-N
XLogP3.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105
[(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
[(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
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
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3R)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 158963225
2-bromo-1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethanone
CID 137408362
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
(2,2-difluorospiro[2.3]hexan-5-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137412499
(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
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-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134563941

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (CID 137408328) is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is O=C(c1nc2n(n1)C(c1ccccc1)CC2F)C1CC1C(F)(F)F.
What is the InChIKey of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is DYXZMVPLKZZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O/c17-11-7-12(8-4-2-1-3-5-8)23-15(11)21-14(22-23)13(24)9-6-10(9)16(18,19)20/h1-5,9-12H,6-7H2.
What are the key properties of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 339.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 137408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).