5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

C17H19N5O3 — CID 10472480

IUPAC5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESO=c1ccc2nncn2n1CCCNCC1COc2ccccc2O1
InChIInChI=1S/C17H19N5O3/c23-17-7-6-16-20-19-12-22(16)21(17)9-3-8-18-10-13-11-24-14-4-1-2-5-15(14)25-13/h1-2,4-7,12-13,18H,3,8-11H2
InChIKeyGRIWPYVQZLZPDE-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.71
Rot. Bonds6

About 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one

5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (PubChem CID 10472480) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
PubChem CID10472480
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESO=c1ccc2nncn2n1CCCNCC1COc2ccccc2O1
InChIInChI=1S/C17H19N5O3/c23-17-7-6-16-20-19-12-22(16)21(17)9-3-8-18-10-13-11-24-14-4-1-2-5-15(14)25-13/h1-2,4-7,12-13,18H,3,8-11H2
InChIKeyGRIWPYVQZLZPDE-UHFFFAOYSA-N
XLogP0.71
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45073438
(2S,6R,8R,11S)-4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 59144773
8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione chloride
CID 71296977
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
1-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-oxopyridazine-3-carboxamide
CID 51154813
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 118770034

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The IUPAC name of 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one (CID 10472480) is 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one.
What is the SMILES notation for 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The canonical SMILES for 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is O=c1ccc2nncn2n1CCCNCC1COc2ccccc2O1.
What is the InChIKey of 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The InChIKey is GRIWPYVQZLZPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-17-7-6-16-20-19-12-22(16)21(17)9-3-8-18-10-13-11-24-14-4-1-2-5-15(14)25-13/h1-2,4-7,12-13,18H,3,8-11H2.
What are the key properties of 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one has a molecular weight of 341.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-one is sourced from PubChem (CID 10472480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).