3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H9BrN4OS — CID 661566

IUPAC3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1
InChIInChI=1S/C14H9BrN4OS/c15-11-7-6-10(20-11)13-18-19-12(16-17-14(19)21-13)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyBAWLKRCMZMSACW-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.80
Rot. Bonds3

About 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 661566) has the molecular formula C14H9BrN4OS and a molecular weight of 361.22 g/mol. Its IUPAC name is 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID661566
Molecular FormulaC14H9BrN4OS
Molecular Weight361.22 g/mol
Exact Mass359.97
IUPAC Name3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1
InChIInChI=1S/C14H9BrN4OS/c15-11-7-6-10(20-11)13-18-19-12(16-17-14(19)21-13)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyBAWLKRCMZMSACW-UHFFFAOYSA-N
XLogP3.80
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 661566) is 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1.
What is the InChIKey of 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BAWLKRCMZMSACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4OS/c15-11-7-6-10(20-11)13-18-19-12(16-17-14(19)21-13)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 361.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(5-bromofuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).