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

C15H8F2N4S — CID 850881

IUPAC3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1
InChIInChI=1S/C15H8F2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H
InChIKeyRVDXQFSGNJBMEC-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.80
Rot. Bonds2

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

3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850881) has the molecular formula C15H8F2N4S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850881
Molecular FormulaC15H8F2N4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1
InChIInChI=1S/C15H8F2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H
InChIKeyRVDXQFSGNJBMEC-UHFFFAOYSA-N
XLogP3.80
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850881) is 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cccc(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1.
What is the InChIKey of 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RVDXQFSGNJBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N4S/c16-11-5-1-3-9(7-11)13-18-19-15-21(13)20-14(22-15)10-4-2-6-12(17)8-10/h1-8H.
What are the key properties of 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).