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

C11H9F2N3S — CID 142577338

IUPAC7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccccc1C1CC(F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H9F2N3S/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)
InChIKeyZEVHGJHWHVALGC-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.08
Rot. Bonds1

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

7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 142577338) has the molecular formula C11H9F2N3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID142577338
Molecular FormulaC11H9F2N3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccccc1C1CC(F)c2nc(=S)[nH]n21
InChIInChI=1S/C11H9F2N3S/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)
InChIKeyZEVHGJHWHVALGC-UHFFFAOYSA-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'}

Analyze 7-fluoro-5-(2-fluorophenyl)-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

5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 142577364
(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
(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)-2-bromo-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408284
(5S,7S)-2-[cyclopropyl(difluoro)methyl]-7-fluoro-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543190
4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 3895375
(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 677134
(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-2-[(S)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-2-[(R)-fluoromethylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 157403748
(2S)-2-(2-fluorophenyl)-1-methylpiperazine
CID 28804930
4-fluoro-2-(2-fluorophenyl)pyrrolidine
CID 83854073
4-fluoro-2-(2-fluorophenyl)pyrrolidine;hydrochloride
CID 115031722
2-(2-fluorophenyl)-4-methylazetidine
CID 116822055

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 142577338) is 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.
What is the SMILES notation for 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1ccccc1C1CC(F)c2nc(=S)[nH]n21.
What is the InChIKey of 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is ZEVHGJHWHVALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3S/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).
What are the key properties of 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
7-fluoro-5-(2-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 7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 142577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).