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

C16H11BrN4OS — CID 57396508

IUPAC3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Br)c(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H11BrN4OS/c1-22-11-7-8-13(17)12(9-11)14-18-19-16-21(14)20-15(23-16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyAMAUOYAXZBGZPU-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.29
Rot. Bonds3

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

3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 57396508) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID57396508
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC Name3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Br)c(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIInChI=1S/C16H11BrN4OS/c1-22-11-7-8-13(17)12(9-11)14-18-19-16-21(14)20-15(23-16)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyAMAUOYAXZBGZPU-UHFFFAOYSA-N
XLogP4.29
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 57396508) is 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Br)c(-c2nnc3sc(-c4ccccc4)nn23)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AMAUOYAXZBGZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c1-22-11-7-8-13(17)12(9-11)14-18-19-16-21(14)20-15(23-16)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 387.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 57396508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).