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

C16H11BrN4S — CID 2230305

IUPAC6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(22-16)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLOXSYBVUVSVMSP-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.21
Rot. Bonds3

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

6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2230305) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2230305
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12
InChIInChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(22-16)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLOXSYBVUVSVMSP-UHFFFAOYSA-N
XLogP4.21
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
6-(2-Methylphenyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664696
6-(2-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665805
6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665806
6-(2-bromophenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665856
3-(2-Chlorophenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972298
3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5253400
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
CID 7313623
3-Benzyl-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850594
3-(2-Fluorophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988707
4-[6-(4-Bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzenesulfonamide
CID 76321756
5-(2-bromophenyl)-3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
CID 164609024

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2230305) is 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12.
What is the InChIKey of 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LOXSYBVUVSVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-13-9-5-4-8-12(13)15-18-19-16-21(15)20-14(22-16)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 371.26 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2230305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).