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

C17H15FN4OS — CID 138586030

IUPAC(5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(Cc1ccccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H15FN4OS/c18-14-10-15(12-6-2-1-3-7-12)22-16(14)20-17(21-22)24(23)11-13-8-4-5-9-19-13/h1-9,14-15H,10-11H2/t14-,15-,24?/m0/s1
InChIKeyYBECHHHESSUQNW-QZOKSUHYSA-N
MW342.40 g/mol
LogP2.98
Rot. Bonds4

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

(5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586030) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586030
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(Cc1ccccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H15FN4OS/c18-14-10-15(12-6-2-1-3-7-12)22-16(14)20-17(21-22)24(23)11-13-8-4-5-9-19-13/h1-9,14-15H,10-11H2/t14-,15-,24?/m0/s1
InChIKeyYBECHHHESSUQNW-QZOKSUHYSA-N
XLogP2.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
CID 126534740
CID 126534740
N,N-diethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 662880
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
N,N-dimethyl-3-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 17590104
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171
3-((2-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 931631
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-((4-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 937065
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586030) is (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-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-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(Cc1ccccn1)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is YBECHHHESSUQNW-QZOKSUHYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c18-14-10-15(12-6-2-1-3-7-12)22-16(14)20-17(21-22)24(23)11-13-8-4-5-9-19-13/h1-9,14-15H,10-11H2/t14-,15-,24?/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 342.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-2-(pyridin-2-ylmethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).