6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H16N4O2S — CID 2727431

IUPAC6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4O2S/c1-24-14-8-9-15(25-2)16(12-14)26-18-11-10-17-20-21-19(23(17)22-18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyCXXFFIHMLWJXEX-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.96
Rot. Bonds5

About 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 2727431) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID2727431
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIInChI=1S/C19H16N4O2S/c1-24-14-8-9-15(25-2)16(12-14)26-18-11-10-17-20-21-19(23(17)22-18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyCXXFFIHMLWJXEX-UHFFFAOYSA-N
XLogP3.96
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 2727431) is 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CXXFFIHMLWJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-24-14-8-9-15(25-2)16(12-14)26-18-11-10-17-20-21-19(23(17)22-18)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 364.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)sulfanyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 2727431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).