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

C19H16N4OS — CID 7531675

IUPAC3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4OS/c1-24-16-9-5-8-15(12-16)17-10-11-18-20-21-19(23(18)22-17)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyLEGIHVMXRQMWCT-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.09
Rot. Bonds5

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

3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531675) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531675
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4OS/c1-24-16-9-5-8-15(12-16)17-10-11-18-20-21-19(23(18)22-17)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyLEGIHVMXRQMWCT-UHFFFAOYSA-N
XLogP4.09
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
3-[(4-bromophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 40982270
2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531690
N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572276
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40982207
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 26842585
6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 16821183
1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 16821206
N-[(3-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 50831321
6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531403

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531675) is 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1.
What is the InChIKey of 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LEGIHVMXRQMWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-24-16-9-5-8-15(12-16)17-10-11-18-20-21-19(23(18)22-17)25-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 348.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).