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

C11H9BrN4S — CID 2991694

IUPAC6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3ccccc3Br)nn12
InChIInChI=1S/C11H9BrN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyIDWQBUVJEIOJBV-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.18
Rot. Bonds2

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

6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2991694) has the molecular formula C11H9BrN4S and a molecular weight of 309.19 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2991694
Molecular FormulaC11H9BrN4S
Molecular Weight309.19 g/mol
Exact Mass307.97
IUPAC Name6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3ccccc3Br)nn12
InChIInChI=1S/C11H9BrN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3
InChIKeyIDWQBUVJEIOJBV-UHFFFAOYSA-N
XLogP3.18
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2991694) is 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(-c3ccccc3Br)nn12.
What is the InChIKey of 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IDWQBUVJEIOJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S/c1-2-9-13-14-11-16(9)15-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2H2,1H3.
What are the key properties of 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 309.19 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2991694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).