4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one

C22H20N6O2 — CID 133330686

IUPAC4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C22H20N6O2/c29-21-15-30-18-10-5-4-9-17(18)27(21)14-6-13-23-19-11-12-20-24-25-22(28(20)26-19)16-7-2-1-3-8-16/h1-5,7-12H,6,13-15H2,(H,23,26)
InChIKeyAGLZCMDRXLVZBK-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.02
Rot. Bonds6

About 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one

4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133330686) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
PubChem CID133330686
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C22H20N6O2/c29-21-15-30-18-10-5-4-9-17(18)27(21)14-6-13-23-19-11-12-20-24-25-22(28(20)26-19)16-7-2-1-3-8-16/h1-5,7-12H,6,13-15H2,(H,23,26)
InChIKeyAGLZCMDRXLVZBK-UHFFFAOYSA-N
XLogP3.02
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
N-(3-methylsulfanylpropyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133304991
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
1-(3-butoxypropyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773982
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one (CID 133330686) is 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is AGLZCMDRXLVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-21-15-30-18-10-5-4-9-17(18)27(21)14-6-13-23-19-11-12-20-24-25-22(28(20)26-19)16-7-2-1-3-8-16/h1-5,7-12H,6,13-15H2,(H,23,26).
What are the key properties of 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one?
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 400.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).