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

C11H9FN4S — CID 2986999

IUPAC3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C11H9FN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3
InChIKeyQMRRXKPHVJHSAZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.55
Rot. Bonds2

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

3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2986999) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2986999
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C11H9FN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3
InChIKeyQMRRXKPHVJHSAZ-UHFFFAOYSA-N
XLogP2.55
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2986999) is 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(-c3cccc(F)c3)nn12.
What is the InChIKey of 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QMRRXKPHVJHSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 248.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2986999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).