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

C12H10ClF2N3OS — CID 138586032

IUPAC(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(CF)c1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H]2F
InChIInChI=1S/C12H10ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-4,9-10H,5-6H2/t9-,10-,20?/m0/s1
InChIKeyMCHJBVZXWQWPKL-LBQJAMEKSA-N
MW317.75 g/mol
LogP2.97
Rot. Bonds3

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

(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586032) has the molecular formula C12H10ClF2N3OS and a molecular weight of 317.75 g/mol. Its IUPAC name is (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586032
Molecular FormulaC12H10ClF2N3OS
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(CF)c1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H]2F
InChIInChI=1S/C12H10ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-4,9-10H,5-6H2/t9-,10-,20?/m0/s1
InChIKeyMCHJBVZXWQWPKL-LBQJAMEKSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586032) is (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(CF)c1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H]2F.
What is the InChIKey of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is MCHJBVZXWQWPKL-LBQJAMEKSA-N. The full InChI is InChI=1S/C12H10ClF2N3OS/c13-8-4-2-1-3-7(8)10-5-9(15)11-16-12(17-18(10)11)20(19)6-14/h1-4,9-10H,5-6H2/t9-,10-,20?/m0/s1.
What are the key properties of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 317.75 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(2-chlorophenyl)-7-fluoro-2-(fluoromethylsulfinyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).