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

C17H12BrN5S — CID 7531984

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)11-24-17-21-20-16-9-8-15(22-23(16)17)14-3-1-2-10-19-14/h1-10H,11H2
InChIKeyWDAQSQCFQMOGIL-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.24
Rot. Bonds4

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

3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531984) has the molecular formula C17H12BrN5S and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531984
Molecular FormulaC17H12BrN5S
Molecular Weight398.29 g/mol
Exact Mass397.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)11-24-17-21-20-16-9-8-15(22-23(16)17)14-3-1-2-10-19-14/h1-10H,11H2
InChIKeyWDAQSQCFQMOGIL-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

Analyze 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16800559
3-methylsulfanyl-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217669
3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 40982270
N-(4-ethylphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531931
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 7531979
N-(4-ethoxyphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531943
6-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 8608004
N-[[(2R)-oxolan-2-yl]methyl]-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531972
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 40982792
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531984) is 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is Brc1ccc(CSc2nnc3ccc(-c4ccccn4)nn23)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WDAQSQCFQMOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5S/c18-13-6-4-12(5-7-13)11-24-17-21-20-16-9-8-15(22-23(16)17)14-3-1-2-10-19-14/h1-10H,11H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[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 3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).