7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline

C22H18N5O2+ — CID 24771761

IUPAC7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline
SMILESCOc1ccc2c(OCc3[nH]nc4ccc(-c5ccccc5)n[n+]34)ccnc2c1
InChIInChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3/p+1
InChIKeyHEAIZQNMNCHNFD-UHFFFAOYSA-O
MW384.42 g/mol
LogP3.35
Rot. Bonds5

About 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline

7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline (PubChem CID 24771761) has the molecular formula C22H18N5O2+ and a molecular weight of 384.42 g/mol. Its IUPAC name is 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline
PubChem CID24771761
Molecular FormulaC22H18N5O2+
Molecular Weight384.42 g/mol
Exact Mass384.15
IUPAC Name7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline
SMILESCOc1ccc2c(OCc3[nH]nc4ccc(-c5ccccc5)n[n+]34)ccnc2c1
InChIInChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3/p+1
InChIKeyHEAIZQNMNCHNFD-UHFFFAOYSA-O
XLogP3.35
TPSA77.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline (CID 24771761) is 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline is COc1ccc2c(OCc3[nH]nc4ccc(-c5ccccc5)n[n+]34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline?
The InChIKey is HEAIZQNMNCHNFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3/p+1.
What are the key properties of 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline?
7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline has a molecular weight of 384.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(6-phenyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl)methoxy]quinoline is sourced from PubChem (CID 24771761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).