(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione

C11H10FN3S — CID 138585882

IUPAC(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)nc21
InChIInChI=1S/C11H10FN3S/c12-8-6-9(7-4-2-1-3-5-7)15-10(8)13-11(16)14-15/h1-5,8-9H,6H2,(H,14,16)/t8-,9-/m0/s1
InChIKeyAUSNPSCNTFMTBM-IUCAKERBSA-N
MW235.29 g/mol
LogP2.94
Rot. Bonds1

About (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione

(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138585882) has the molecular formula C11H10FN3S and a molecular weight of 235.29 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138585882
Molecular FormulaC11H10FN3S
Molecular Weight235.29 g/mol
Exact Mass235.06
IUPAC Name(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)nc21
InChIInChI=1S/C11H10FN3S/c12-8-6-9(7-4-2-1-3-5-7)15-10(8)13-11(16)14-15/h1-5,8-9H,6H2,(H,14,16)/t8-,9-/m0/s1
InChIKeyAUSNPSCNTFMTBM-IUCAKERBSA-N
XLogP2.94
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138585882) is (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.
What is the SMILES notation for (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is F[C@H]1C[C@@H](c2ccccc2)n2[nH]c(=S)nc21.
What is the InChIKey of (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is AUSNPSCNTFMTBM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H10FN3S/c12-8-6-9(7-4-2-1-3-5-7)15-10(8)13-11(16)14-15/h1-5,8-9H,6H2,(H,14,16)/t8-,9-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 235.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138585882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).