3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H20N4O2S — CID 7118319

IUPAC3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4ccc(C)cc4)nn23)cc1OC
InChIInChI=1S/C21H20N4O2S/c1-14-4-6-15(7-5-14)13-28-20-11-10-19-22-23-21(25(19)24-20)16-8-9-17(26-2)18(12-16)27-3/h4-12H,13H2,1-3H3
InChIKeyKUSCCESARYDBLP-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.41
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7118319) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7118319
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc(-c2nnc3ccc(SCc4ccc(C)cc4)nn23)cc1OC
InChIInChI=1S/C21H20N4O2S/c1-14-4-6-15(7-5-14)13-28-20-11-10-19-22-23-21(25(19)24-20)16-8-9-17(26-2)18(12-16)27-3/h4-12H,13H2,1-3H3
InChIKeyKUSCCESARYDBLP-UHFFFAOYSA-N
XLogP4.41
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 7118319) is 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc(-c2nnc3ccc(SCc4ccc(C)cc4)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KUSCCESARYDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-4-6-15(7-5-14)13-28-20-11-10-19-22-23-21(25(19)24-20)16-8-9-17(26-2)18(12-16)27-3/h4-12H,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 392.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).