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

C11H8F3N3S — CID 142577364

IUPAC5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc(F)c(C2CC(F)c3nc(=S)[nH]n32)c1
InChIInChI=1S/C11H8F3N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18)
InChIKeyBPLRRPYSICPQMT-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.22
Rot. Bonds1

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

5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (PubChem CID 142577364) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
PubChem CID142577364
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
SMILESFc1ccc(F)c(C2CC(F)c3nc(=S)[nH]n32)c1
InChIInChI=1S/C11H8F3N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18)
InChIKeyBPLRRPYSICPQMT-UHFFFAOYSA-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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Related Compounds

(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
7-fluoro-5-(2-fluorophenyl)-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione
CID 142577338
(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)-5-(2,5-difluorophenyl)-7-fluoro-2-[(1S,2S)-2-fluorocyclopropyl]sulfinyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605433
2-(2,2-difluorocyclopropyl)sulfonyl-5-(2,5-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 155092329
2-(2,5-difluorophenyl)-1-methylazetidine
CID 68991011
5-(2,5-difluorophenyl)-1-(4-fluorophenyl)-4,5-dihydroimidazol-2-amine
CID 79499543
(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 139449665
5-(2,5-difluorophenyl)-N,1-dimethylpyrrolidin-3-amine
CID 129068214
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The IUPAC name of 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione (CID 142577364) is 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione.
What is the SMILES notation for 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The canonical SMILES for 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is Fc1ccc(F)c(C2CC(F)c3nc(=S)[nH]n32)c1.
What is the InChIKey of 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
The InChIKey is BPLRRPYSICPQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-5-1-2-7(13)6(3-5)9-4-8(14)10-15-11(18)16-17(9)10/h1-3,8-9H,4H2,(H,16,18).
What are the key properties of 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione?
5-(2,5-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 5-(2,5-difluorophenyl)-7-fluoro-3,5,6,7-tetrahydropyrrolo[1,2-b][1,2,4]triazole-2-thione is sourced from PubChem (CID 142577364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).