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

C11H8F3N3S — CID 138586109

IUPAC(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cccc(F)c1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H8F3N3S/c12-5-2-1-3-6(13)9(5)8-4-7(14)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m0/s1
InChIKeyNFVLPMLYSGLGBV-YUMQZZPRSA-N
MW271.27 g/mol
LogP3.22
Rot. Bonds1

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

(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138586109) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138586109
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cccc(F)c1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H8F3N3S/c12-5-2-1-3-6(13)9(5)8-4-7(14)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m0/s1
InChIKeyNFVLPMLYSGLGBV-YUMQZZPRSA-N
XLogP3.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138586109) is (5S,7S)-5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1cccc(F)c1[C@@H]1C[C@H](F)c2nc(=S)[nH]n21.
What is the InChIKey of (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is NFVLPMLYSGLGBV-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-5-2-1-3-6(13)9(5)8-4-7(14)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m0/s1.
What are the key properties of (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 271.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138586109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).