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

C12H12FN3OS — CID 138585889

IUPAC(5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C12H12FN3OS/c1-18(17)12-14-11-9(13)7-10(16(11)15-12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,18?/m0/s1
InChIKeyVXNRCMIUTFDJFT-SKHBRDHGSA-N
MW265.31 g/mol
LogP2.02
Rot. Bonds2

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

(5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585889) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585889
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name(5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C12H12FN3OS/c1-18(17)12-14-11-9(13)7-10(16(11)15-12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,18?/m0/s1
InChIKeyVXNRCMIUTFDJFT-SKHBRDHGSA-N
XLogP2.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138585889) is (5S,7S)-7-fluoro-2-methylsulfinyl-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-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is VXNRCMIUTFDJFT-SKHBRDHGSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-18(17)12-14-11-9(13)7-10(16(11)15-12)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-,10-,18?/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 265.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-2-methylsulfinyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).