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

C13H14FN3OS — CID 138586106

IUPAC(5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H14FN3OS/c1-2-19(18)13-15-12-10(14)8-11(17(12)16-13)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-,19?/m0/s1
InChIKeyCOQPEMYQZSJEBH-JDSCLEBSSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds3

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

(5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586106) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586106
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name(5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCCS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H14FN3OS/c1-2-19(18)13-15-12-10(14)8-11(17(12)16-13)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-,19?/m0/s1
InChIKeyCOQPEMYQZSJEBH-JDSCLEBSSA-N
XLogP2.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586106) is (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CCS(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is COQPEMYQZSJEBH-JDSCLEBSSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-2-19(18)13-15-12-10(14)8-11(17(12)16-13)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-,19?/m0/s1.
What are the key properties of (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 279.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-ethylsulfinyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).