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

C15H14FN5OS — CID 138586136

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H14FN5OS/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)23(22)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-,23?/m0/s1
InChIKeyLRFFBQBMTUFJAU-SCRYTBLCSA-N
MW331.38 g/mol
LogP2.24
Rot. Bonds4

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

(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586136) has the molecular formula C15H14FN5OS and a molecular weight of 331.38 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586136
Molecular FormulaC15H14FN5OS
Molecular Weight331.38 g/mol
Exact Mass331.09
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C15H14FN5OS/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)23(22)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-,23?/m0/s1
InChIKeyLRFFBQBMTUFJAU-SCRYTBLCSA-N
XLogP2.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US11072617, Example 151M26
CID 138585901
US11072617, Example 147M26
CID 138586030
6-(1,3-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949329
6-(1,3-dimethyl-1H-pyrazol-4-yl)-3-(4-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949623
3-(2,5-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949634
6-(1,3-dimethyl-1H-pyrazol-4-yl)-3-(4-fluorobenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949650
6-(1,5-dimethyl-1H-pyrazol-4-yl)-3-(4-fluorobenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949651
6-(4-Fluorophenyl)-2-pyrrolidin-1-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 1497147
(5S,7S)-7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543192
7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543193
(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543243
(5S)-7-fluoro-2-(5-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543252

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586136) is (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(Cn1cccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is LRFFBQBMTUFJAU-SCRYTBLCSA-N. The full InChI is InChI=1S/C15H14FN5OS/c16-12-9-13(11-5-2-1-3-6-11)21-14(12)18-15(19-21)23(22)10-20-8-4-7-17-20/h1-8,12-13H,9-10H2/t12-,13-,23?/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 331.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-2-(pyrazol-1-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).