6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

C9H5FN4S2 — CID 71733331

IUPAC6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESFc1ccc(-c2nn3c(=S)[nH]nc3s2)cc1
InChIInChI=1S/C9H5FN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15)
InChIKeyVXEMPGYJWVHCFB-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.65
Rot. Bonds1

About 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 71733331) has the molecular formula C9H5FN4S2 and a molecular weight of 252.30 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID71733331
Molecular FormulaC9H5FN4S2
Molecular Weight252.30 g/mol
Exact Mass251.99
IUPAC Name6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESFc1ccc(-c2nn3c(=S)[nH]nc3s2)cc1
InChIInChI=1S/C9H5FN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15)
InChIKeyVXEMPGYJWVHCFB-UHFFFAOYSA-N
XLogP2.65
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione with MolForge

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Related Compounds

5-(4-Fluorophenyl)-1,3,4-thiadiazole-2-thiol
CID 4583895
(E)-4-((4-fluorobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6858855
4-amino-3-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375979
5-(3-Fluorophenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 23007048
5-(2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007085
2,3-Dihydro-6-phenyl-1,2,4-triazolo(3,4-b)-1,3,4-thiadiazole-3-thione
CID 5376796
6-Phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione
CID 139222454
5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 18708673
5-(2,4-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 18709452
6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 16663548
6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 139214650
4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 885149

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 71733331) is 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is Fc1ccc(-c2nn3c(=S)[nH]nc3s2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is VXEMPGYJWVHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4S2/c10-6-3-1-5(2-4-6)7-13-14-8(15)11-12-9(14)16-7/h1-4H,(H,11,15).
What are the key properties of 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 252.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 71733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).