7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one

C13H22N6O — CID 56693558

IUPAC7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESCCN(CC)CCNCc1c(C)c2nncn2[nH]c1=O
InChIInChI=1S/C13H22N6O/c1-4-18(5-2)7-6-14-8-11-10(3)12-16-15-9-19(12)17-13(11)20/h9,14H,4-8H2,1-3H3,(H,17,20)
InChIKeyJNSPZQQORGXVMM-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.16
Rot. Bonds7

About 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one

7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one (PubChem CID 56693558) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one.

Molecular Properties

Compound Name7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one
PubChem CID56693558
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one
SMILESCCN(CC)CCNCc1c(C)c2nncn2[nH]c1=O
InChIInChI=1S/C13H22N6O/c1-4-18(5-2)7-6-14-8-11-10(3)12-16-15-9-19(12)17-13(11)20/h9,14H,4-8H2,1-3H3,(H,17,20)
InChIKeyJNSPZQQORGXVMM-UHFFFAOYSA-N
XLogP0.16
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The IUPAC name of 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one (CID 56693558) is 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one.
What is the SMILES notation for 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The canonical SMILES for 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one is CCN(CC)CCNCc1c(C)c2nncn2[nH]c1=O.
What is the InChIKey of 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
The InChIKey is JNSPZQQORGXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-4-18(5-2)7-6-14-8-11-10(3)12-16-15-9-19(12)17-13(11)20/h9,14H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one?
7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one has a molecular weight of 278.36 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(diethylamino)ethylamino]methyl]-8-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-6-one is sourced from PubChem (CID 56693558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).