6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H9BrN4S — CID 1299243

IUPAC6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C15H9BrN4S/c16-12-8-6-11(7-9-12)14-19-20-13(17-18-15(20)21-14)10-4-2-1-3-5-10/h1-9H
InChIKeyAGKWAYAKOVGOJQ-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.28
Rot. Bonds2

About 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1299243) has the molecular formula C15H9BrN4S and a molecular weight of 357.24 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1299243
Molecular FormulaC15H9BrN4S
Molecular Weight357.24 g/mol
Exact Mass355.97
IUPAC Name6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C15H9BrN4S/c16-12-8-6-11(7-9-12)14-19-20-13(17-18-15(20)21-14)10-4-2-1-3-5-10/h1-9H
InChIKeyAGKWAYAKOVGOJQ-UHFFFAOYSA-N
XLogP4.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1299243) is 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AGKWAYAKOVGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4S/c16-12-8-6-11(7-9-12)14-19-20-13(17-18-15(20)21-14)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 357.24 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1299243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).