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

C11H7F4N3S — CID 138586222

IUPAC(5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cc(F)c(F)c([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)c1
InChIInChI=1S/C11H7F4N3S/c12-4-1-5(9(15)6(13)2-4)8-3-7(14)10-16-11(19)17-18(8)10/h1-2,7-8H,3H2,(H,17,19)/t7-,8-/m0/s1
InChIKeyUJXFDURPQGFXDA-YUMQZZPRSA-N
MW289.26 g/mol
LogP3.36
Rot. Bonds1

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

(5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138586222) has the molecular formula C11H7F4N3S and a molecular weight of 289.26 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138586222
Molecular FormulaC11H7F4N3S
Molecular Weight289.26 g/mol
Exact Mass289.03
IUPAC Name(5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cc(F)c(F)c([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)c1
InChIInChI=1S/C11H7F4N3S/c12-4-1-5(9(15)6(13)2-4)8-3-7(14)10-16-11(19)17-18(8)10/h1-2,7-8H,3H2,(H,17,19)/t7-,8-/m0/s1
InChIKeyUJXFDURPQGFXDA-YUMQZZPRSA-N
XLogP3.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138586222) is (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-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-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1cc(F)c(F)c([C@@H]2C[C@H](F)c3nc(=S)[nH]n32)c1.
What is the InChIKey of (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is UJXFDURPQGFXDA-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H7F4N3S/c12-4-1-5(9(15)6(13)2-4)8-3-7(14)10-16-11(19)17-18(8)10/h1-2,7-8H,3H2,(H,17,19)/t7-,8-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-7-fluoro-5-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 289.26 g/mol, XLogP of 3.36, 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-(2,3,5-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138586222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).