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

C11H8F3N3S — CID 138586116

IUPAC(5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cccc([C@H]2C[C@@H](F)c3nc(=S)[nH]n32)c1F
InChIInChI=1S/C11H8F3N3S/c12-6-3-1-2-5(9(6)14)8-4-7(13)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m1/s1
InChIKeyLLBHQGLWDYXAQN-HTQZYQBOSA-N
MW271.27 g/mol
LogP3.22
Rot. Bonds1

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

(5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138586116) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138586116
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name(5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1cccc([C@H]2C[C@@H](F)c3nc(=S)[nH]n32)c1F
InChIInChI=1S/C11H8F3N3S/c12-6-3-1-2-5(9(6)14)8-4-7(13)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m1/s1
InChIKeyLLBHQGLWDYXAQN-HTQZYQBOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138586116) is (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.
What is the SMILES notation for (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1cccc([C@H]2C[C@@H](F)c3nc(=S)[nH]n32)c1F.
What is the InChIKey of (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is LLBHQGLWDYXAQN-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-6-3-1-2-5(9(6)14)8-4-7(13)10-15-11(18)16-17(8)10/h1-3,7-8H,4H2,(H,16,18)/t7-,8-/m1/s1.
What are the key properties of (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5R,7R)-5-(2,3-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 (5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138586116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).