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

C17H9BrN4OS — CID 86206608

IUPAC3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C17H9BrN4OS/c18-12-7-3-2-6-11(12)16-21-22-15(19-20-17(22)24-16)14-9-10-5-1-4-8-13(10)23-14/h1-9H
InChIKeyBQJXZXIWLANRRA-UHFFFAOYSA-N
MW397.26 g/mol
LogP5.03
Rot. Bonds2

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

3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 86206608) has the molecular formula C17H9BrN4OS and a molecular weight of 397.26 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID86206608
Molecular FormulaC17H9BrN4OS
Molecular Weight397.26 g/mol
Exact Mass395.97
IUPAC Name3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nn2c(-c3cc4ccccc4o3)nnc2s1
InChIInChI=1S/C17H9BrN4OS/c18-12-7-3-2-6-11(12)16-21-22-15(19-20-17(22)24-16)14-9-10-5-1-4-8-13(10)23-14/h1-9H
InChIKeyBQJXZXIWLANRRA-UHFFFAOYSA-N
XLogP5.03
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 86206608) is 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccccc1-c1nn2c(-c3cc4ccccc4o3)nnc2s1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BQJXZXIWLANRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4OS/c18-12-7-3-2-6-11(12)16-21-22-15(19-20-17(22)24-16)14-9-10-5-1-4-8-13(10)23-14/h1-9H.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 397.26 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 86206608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).