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

C11H9F2N3S — CID 138585915

IUPAC(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)cc1
InChIInChI=1S/C11H9F2N3S/c12-7-3-1-6(2-4-7)9-5-8(13)10-14-11(17)15-16(9)10/h1-4,8-9H,5H2,(H,15,17)/t8-,9-/m0/s1
InChIKeyMTOSDLLMBXBTGD-IUCAKERBSA-N
MW253.28 g/mol
LogP3.08
Rot. Bonds1

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

(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138585915) has the molecular formula C11H9F2N3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138585915
Molecular FormulaC11H9F2N3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)cc1
InChIInChI=1S/C11H9F2N3S/c12-7-3-1-6(2-4-7)9-5-8(13)10-14-11(17)15-16(9)10/h1-4,8-9H,5H2,(H,15,17)/t8-,9-/m0/s1
InChIKeyMTOSDLLMBXBTGD-IUCAKERBSA-N
XLogP3.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.08
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-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138585915) is (5S,7S)-7-fluoro-5-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1ccc([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)cc1.
What is the InChIKey of (5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is MTOSDLLMBXBTGD-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9F2N3S/c12-7-3-1-6(2-4-7)9-5-8(13)10-14-11(17)15-16(9)10/h1-4,8-9H,5H2,(H,15,17)/t8-,9-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 253.28 g/mol, XLogP of 3.08, 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-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138585915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).