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

C19H15BrN4OS — CID 40982270

IUPAC3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2ccc3nnc(SCc4ccc(Br)cc4)n3n2)cc1
InChIInChI=1S/C19H15BrN4OS/c1-25-16-8-4-14(5-9-16)17-10-11-18-21-22-19(24(18)23-17)26-12-13-2-6-15(20)7-3-13/h2-11H,12H2,1H3
InChIKeyRSBMEQQALHVIMV-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.85
Rot. Bonds5

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

3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 40982270) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID40982270
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2ccc3nnc(SCc4ccc(Br)cc4)n3n2)cc1
InChIInChI=1S/C19H15BrN4OS/c1-25-16-8-4-14(5-9-16)17-10-11-18-21-22-19(24(18)23-17)26-12-13-2-6-15(20)7-3-13/h2-11H,12H2,1H3
InChIKeyRSBMEQQALHVIMV-UHFFFAOYSA-N
XLogP4.85
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217443
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531984
6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531403
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18572253
6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16800559
1-(4-methoxyphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 7531469
6-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 8608004
6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531486
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531311

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 40982270) is 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2ccc3nnc(SCc4ccc(Br)cc4)n3n2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RSBMEQQALHVIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c1-25-16-8-4-14(5-9-16)17-10-11-18-21-22-19(24(18)23-17)26-12-13-2-6-15(20)7-3-13/h2-11H,12H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 427.33 g/mol, XLogP of 4.85, 5 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-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 40982270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).