6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

C9H6N4S2 — CID 5376796

IUPAC6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C9H6N4S2/c14-8-10-11-9-13(8)12-7(15-9)6-4-2-1-3-5-6/h1-5H,(H,10,14)
InChIKeyJGENXAFGHWGIOK-UHFFFAOYSA-N
MW234.31 g/mol
LogP2.52
Rot. Bonds1

About 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione

6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 5376796) has the molecular formula C9H6N4S2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID5376796
Molecular FormulaC9H6N4S2
Molecular Weight234.31 g/mol
Exact Mass234.00
IUPAC Name6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C9H6N4S2/c14-8-10-11-9-13(8)12-7(15-9)6-4-2-1-3-5-6/h1-5H,(H,10,14)
InChIKeyJGENXAFGHWGIOK-UHFFFAOYSA-N
XLogP2.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 5376796) is 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is S=c1[nH]nc2sc(-c3ccccc3)nn12.
What is the InChIKey of 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is JGENXAFGHWGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S2/c14-8-10-11-9-13(8)12-7(15-9)6-4-2-1-3-5-6/h1-5H,(H,10,14).
What are the key properties of 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 234.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 5376796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).