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

C11H8ClF2N3S — CID 138586117

IUPAC(5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc(Cl)cc1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H8ClF2N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18)/t8-,9-/m0/s1
InChIKeyHSOCINVDBLQXSN-IUCAKERBSA-N
MW287.72 g/mol
LogP3.74
Rot. Bonds1

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

(5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138586117) has the molecular formula C11H8ClF2N3S and a molecular weight of 287.72 g/mol. Its IUPAC name is (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138586117
Molecular FormulaC11H8ClF2N3S
Molecular Weight287.72 g/mol
Exact Mass287.01
IUPAC Name(5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc(Cl)cc1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H8ClF2N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18)/t8-,9-/m0/s1
InChIKeyHSOCINVDBLQXSN-IUCAKERBSA-N
XLogP3.74
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.74
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)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138586117) is (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.
What is the SMILES notation for (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1ccc(Cl)cc1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21.
What is the InChIKey of (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is HSOCINVDBLQXSN-IUCAKERBSA-N. The full InChI is InChI=1S/C11H8ClF2N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18)/t8-,9-/m0/s1.
What are the key properties of (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 287.72 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(5-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138586117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).