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

C19H17N5O3S — CID 118711386

IUPAC6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cncc(-c2nnc3ccc(Sc4cc(OC)ccc4OC)nn23)c1
InChIInChI=1S/C19H17N5O3S/c1-25-13-4-5-15(27-3)16(9-13)28-18-7-6-17-21-22-19(24(17)23-18)12-8-14(26-2)11-20-10-12/h4-11H,1-3H3
InChIKeyACILOMYAPHBUOV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.36
Rot. Bonds6

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

6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118711386) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118711386
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cncc(-c2nnc3ccc(Sc4cc(OC)ccc4OC)nn23)c1
InChIInChI=1S/C19H17N5O3S/c1-25-13-4-5-15(27-3)16(9-13)28-18-7-6-17-21-22-19(24(17)23-18)12-8-14(26-2)11-20-10-12/h4-11H,1-3H3
InChIKeyACILOMYAPHBUOV-UHFFFAOYSA-N
XLogP3.36
TPSA83.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 118711386) is 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cncc(-c2nnc3ccc(Sc4cc(OC)ccc4OC)nn23)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ACILOMYAPHBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-25-13-4-5-15(27-3)16(9-13)28-18-7-6-17-21-22-19(24(17)23-18)12-8-14(26-2)11-20-10-12/h4-11H,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 395.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)sulfanyl-3-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118711386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).