6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

C17H12BrN5S — CID 16800559

IUPAC6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(-c2ccc3nnc(SCc4ccccn4)n3n2)cc1
InChIInChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)15-8-9-16-20-21-17(23(16)22-15)24-11-14-3-1-2-10-19-14/h1-10H,11H2
InChIKeyIEVNILOLVIDRPJ-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.24
Rot. Bonds4

About 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 16800559) has the molecular formula C17H12BrN5S and a molecular weight of 398.29 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID16800559
Molecular FormulaC17H12BrN5S
Molecular Weight398.29 g/mol
Exact Mass397.00
IUPAC Name6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(-c2ccc3nnc(SCc4ccccn4)n3n2)cc1
InChIInChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)15-8-9-16-20-21-17(23(16)22-15)24-11-14-3-1-2-10-19-14/h1-10H,11H2
InChIKeyIEVNILOLVIDRPJ-UHFFFAOYSA-N
XLogP4.24
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 16800559) is 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is Brc1ccc(-c2ccc3nnc(SCc4ccccn4)n3n2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IEVNILOLVIDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)15-8-9-16-20-21-17(23(16)22-15)24-11-14-3-1-2-10-19-14/h1-10H,11H2.
What are the key properties of 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 398.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 16800559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).