3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

C21H15N5OS — CID 22457767

IUPAC3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2nnc3cc(-c4ccsc4)c(OCc4ccccn4)nn23)cc1
InChIInChI=1S/C21H15N5OS/c1-2-6-15(7-3-1)20-24-23-19-12-18(16-9-11-28-14-16)21(25-26(19)20)27-13-17-8-4-5-10-22-17/h1-12,14H,13H2
InChIKeyDURXAJILKOQSQM-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.49
Rot. Bonds5

About 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 22457767) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID22457767
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2nnc3cc(-c4ccsc4)c(OCc4ccccn4)nn23)cc1
InChIInChI=1S/C21H15N5OS/c1-2-6-15(7-3-1)20-24-23-19-12-18(16-9-11-28-14-16)21(25-26(19)20)27-13-17-8-4-5-10-22-17/h1-12,14H,13H2
InChIKeyDURXAJILKOQSQM-UHFFFAOYSA-N
XLogP4.49
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 22457767) is 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(-c2nnc3cc(-c4ccsc4)c(OCc4ccccn4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DURXAJILKOQSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c1-2-6-15(7-3-1)20-24-23-19-12-18(16-9-11-28-14-16)21(25-26(19)20)27-13-17-8-4-5-10-22-17/h1-12,14H,13H2.
What are the key properties of 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 385.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(pyridin-2-ylmethoxy)-7-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 22457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).