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

C11H9ClFN3S — CID 138586114

IUPAC(5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2Cl)n2[nH]c(=S)nc21
InChIInChI=1S/C11H9ClFN3S/c12-7-4-2-1-3-6(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
InChIKeyDVYVQCGIVRPWFM-IUCAKERBSA-N
MW269.73 g/mol
LogP3.60
Rot. Bonds1

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

(5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 138586114) has the molecular formula C11H9ClFN3S and a molecular weight of 269.73 g/mol. Its IUPAC name is (5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name(5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID138586114
Molecular FormulaC11H9ClFN3S
Molecular Weight269.73 g/mol
Exact Mass269.02
IUPAC Name(5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESF[C@H]1C[C@@H](c2ccccc2Cl)n2[nH]c(=S)nc21
InChIInChI=1S/C11H9ClFN3S/c12-7-4-2-1-3-6(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
InChIKeyDVYVQCGIVRPWFM-IUCAKERBSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.60
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-chlorophenyl)-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

Related Compounds

(5S,7S)-7-fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138585882
(5S,7S)-7-fluoro-5-(4-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138585915
(5S,7S)-7-fluoro-5-(3-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586001
7-Fluoro-5-phenyl-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586021
(5S,7S)-7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586031
(5S,7S)-5-(3-chloro-2-fluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586099
(5S,7S)-7-fluoro-5-(2,3,6-trifluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586101
(5S,7S)-5-(2,6-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586109
(5R,7R)-5-(2,3-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586116
(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
(5R,7R)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586118
(5S,7S)-5-(3-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 138586121

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 138586114) is (5S,7S)-5-(2-chlorophenyl)-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-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for (5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is F[C@H]1C[C@@H](c2ccccc2Cl)n2[nH]c(=S)nc21.
What is the InChIKey of (5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is DVYVQCGIVRPWFM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H9ClFN3S/c12-7-4-2-1-3-6(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)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
(5S,7S)-5-(2-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione has a molecular weight of 269.73 g/mol, XLogP of 3.60, 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-chlorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 138586114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).