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

C10H8N4S2 — CID 139214650

IUPAC6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(16-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)
InChIKeyIDQREFSUBVTTPZ-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.44
Rot. Bonds2

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

6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (PubChem CID 139214650) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.

Molecular Properties

Compound Name6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
PubChem CID139214650
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
SMILESS=c1[nH]nc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(16-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)
InChIKeyIDQREFSUBVTTPZ-UHFFFAOYSA-N
XLogP2.44
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.44
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-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The IUPAC name of 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione (CID 139214650) is 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione.
What is the SMILES notation for 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The canonical SMILES for 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is S=c1[nH]nc2sc(Cc3ccccc3)nn12.
What is the InChIKey of 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
The InChIKey is IDQREFSUBVTTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(16-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15).
What are the key properties of 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione?
6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione has a molecular weight of 248.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione is sourced from PubChem (CID 139214650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).