3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

C21H20N6O — CID 71778753

IUPAC3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESNc1cccc(-c2ccc3nnc(-c4ccc(N5CCOCC5)cc4)n3n2)c1
InChIInChI=1S/C21H20N6O/c22-17-3-1-2-16(14-17)19-8-9-20-23-24-21(27(20)25-19)15-4-6-18(7-5-15)26-10-12-28-13-11-26/h1-9,14H,10-13,22H2
InChIKeyYAJFAUJKBPUQDJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline

3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (PubChem CID 71778753) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
PubChem CID71778753
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline
SMILESNc1cccc(-c2ccc3nnc(-c4ccc(N5CCOCC5)cc4)n3n2)c1
InChIInChI=1S/C21H20N6O/c22-17-3-1-2-16(14-17)19-8-9-20-23-24-21(27(20)25-19)15-4-6-18(7-5-15)26-10-12-28-13-11-26/h1-9,14H,10-13,22H2
InChIKeyYAJFAUJKBPUQDJ-UHFFFAOYSA-N
XLogP2.88
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The IUPAC name of 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline (CID 71778753) is 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline.
What is the SMILES notation for 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The canonical SMILES for 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is Nc1cccc(-c2ccc3nnc(-c4ccc(N5CCOCC5)cc4)n3n2)c1.
What is the InChIKey of 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
The InChIKey is YAJFAUJKBPUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-17-3-1-2-16(14-17)19-8-9-20-23-24-21(27(20)25-19)15-4-6-18(7-5-15)26-10-12-28-13-11-26/h1-9,14H,10-13,22H2.
What are the key properties of 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline?
3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline has a molecular weight of 372.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]aniline is sourced from PubChem (CID 71778753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).