6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H6BrF3N4S — CID 42568658

IUPAC6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(F)c(-c2nnc3sc(-c4ccc(F)c(Br)c4)nn23)c1
InChIInChI=1S/C15H6BrF3N4S/c16-10-5-7(1-3-12(10)19)14-22-23-13(20-21-15(23)24-14)9-6-8(17)2-4-11(9)18/h1-6H
InChIKeyHWNOWPRCWYUMRY-UHFFFAOYSA-N
MW411.21 g/mol
LogP4.70
Rot. Bonds2

About 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42568658) has the molecular formula C15H6BrF3N4S and a molecular weight of 411.21 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42568658
Molecular FormulaC15H6BrF3N4S
Molecular Weight411.21 g/mol
Exact Mass409.94
IUPAC Name6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(F)c(-c2nnc3sc(-c4ccc(F)c(Br)c4)nn23)c1
InChIInChI=1S/C15H6BrF3N4S/c16-10-5-7(1-3-12(10)19)14-22-23-13(20-21-15(23)24-14)9-6-8(17)2-4-11(9)18/h1-6H
InChIKeyHWNOWPRCWYUMRY-UHFFFAOYSA-N
XLogP4.70
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42568658) is 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(F)c(-c2nnc3sc(-c4ccc(F)c(Br)c4)nn23)c1.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HWNOWPRCWYUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF3N4S/c16-10-5-7(1-3-12(10)19)14-22-23-13(20-21-15(23)24-14)9-6-8(17)2-4-11(9)18/h1-6H.
What are the key properties of 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 411.21 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42568658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).