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

C16H12N4S — CID 848738

IUPAC3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4S/c1-3-7-12(8-4-1)11-14-17-18-16-20(14)19-15(21-16)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyAORWHAJFRSFJFP-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.44
Rot. Bonds3

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

3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848738) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848738
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4S/c1-3-7-12(8-4-1)11-14-17-18-16-20(14)19-15(21-16)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyAORWHAJFRSFJFP-UHFFFAOYSA-N
XLogP3.44
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848738) is 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AORWHAJFRSFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-3-7-12(8-4-1)11-14-17-18-16-20(14)19-15(21-16)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 292.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).