6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

C22H15N5O2 — CID 177380747

IUPAC6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C22H15N5O2/c1-2-15-10-14(3-5-17(15)23-9-1)11-22-25-24-21-8-6-18(26-27(21)22)16-4-7-19-20(12-16)29-13-28-19/h1-10,12H,11,13H2
InChIKeyYHJZCSWLDZDXSH-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.66
Rot. Bonds3

About 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 177380747) has the molecular formula C22H15N5O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
PubChem CID177380747
Molecular FormulaC22H15N5O2
Molecular Weight381.40 g/mol
Exact Mass381.12
IUPAC Name6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESc1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C22H15N5O2/c1-2-15-10-14(3-5-17(15)23-9-1)11-22-25-24-21-8-6-18(26-27(21)22)16-4-7-19-20(12-16)29-13-28-19/h1-10,12H,11,13H2
InChIKeyYHJZCSWLDZDXSH-UHFFFAOYSA-N
XLogP3.66
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 177380747) is 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is c1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(c5)OCO6)nn34)cc2c1.
What is the InChIKey of 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The InChIKey is YHJZCSWLDZDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2/c1-2-15-10-14(3-5-17(15)23-9-1)11-22-25-24-21-8-6-18(26-27(21)22)16-4-7-19-20(12-16)29-13-28-19/h1-10,12H,11,13H2.
What are the key properties of 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 381.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 177380747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).