(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C12H12FN3O2S — CID 138585881

IUPAC(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1F)CC2
InChIInChI=1S/C12H12FN3O2S/c1-19(17,18)12-14-11-7-6-10(16(11)15-12)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyKNHQFFKMMQEAQC-JTQLQIEISA-N
MW281.31 g/mol
LogP1.36
Rot. Bonds2

About (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585881) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585881
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1F)CC2
InChIInChI=1S/C12H12FN3O2S/c1-19(17,18)12-14-11-7-6-10(16(11)15-12)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyKNHQFFKMMQEAQC-JTQLQIEISA-N
XLogP1.36
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138585881) is (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CS(=O)(=O)c1nc2n(n1)[C@H](c1ccccc1F)CC2.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is KNHQFFKMMQEAQC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-19(17,18)12-14-11-7-6-10(16(11)15-12)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 281.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).