6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H13N5O2 — CID 106486774

IUPAC6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCNCc1ccc(Oc2ccc3n[nH]c(=O)n3n2)cc1
InChIInChI=1S/C13H13N5O2/c1-14-8-9-2-4-10(5-3-9)20-12-7-6-11-15-16-13(19)18(11)17-12/h2-7,14H,8H2,1H3,(H,16,19)
InChIKeyNGIOFQKRONGOAM-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.93
Rot. Bonds4

About 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 106486774) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID106486774
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCNCc1ccc(Oc2ccc3n[nH]c(=O)n3n2)cc1
InChIInChI=1S/C13H13N5O2/c1-14-8-9-2-4-10(5-3-9)20-12-7-6-11-15-16-13(19)18(11)17-12/h2-7,14H,8H2,1H3,(H,16,19)
InChIKeyNGIOFQKRONGOAM-UHFFFAOYSA-N
XLogP0.93
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 106486774) is 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CNCc1ccc(Oc2ccc3n[nH]c(=O)n3n2)cc1.
What is the InChIKey of 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is NGIOFQKRONGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-14-8-9-2-4-10(5-3-9)20-12-7-6-11-15-16-13(19)18(11)17-12/h2-7,14H,8H2,1H3,(H,16,19).
What are the key properties of 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 271.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylaminomethyl)phenoxy]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 106486774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).