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

C17H12F2N4S — CID 850645

IUPAC3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12F2N4S/c18-13-5-1-11(2-6-13)9-15-20-21-17-23(15)22-16(24-17)10-12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyFPCYLFKOVFBXBO-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.65
Rot. Bonds4

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

3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850645) has the molecular formula C17H12F2N4S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850645
Molecular FormulaC17H12F2N4S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12F2N4S/c18-13-5-1-11(2-6-13)9-15-20-21-17-23(15)22-16(24-17)10-12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyFPCYLFKOVFBXBO-UHFFFAOYSA-N
XLogP3.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,6-bis[(4-fluorophenyl)methyl]-[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 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850645) is 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(Cc2nn3c(Cc4ccc(F)cc4)nnc3s2)cc1.
What is the InChIKey of 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FPCYLFKOVFBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4S/c18-13-5-1-11(2-6-13)9-15-20-21-17-23(15)22-16(24-17)10-12-3-7-14(19)8-4-12/h1-8H,9-10H2.
What are the key properties of 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).