3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H19N5O — CID 133295127

IUPAC3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(Oc2ccccc2CNc2ccc3nnc(C)n3n2)cc1
InChIInChI=1S/C20H19N5O/c1-14-7-9-17(10-8-14)26-18-6-4-3-5-16(18)13-21-19-11-12-20-23-22-15(2)25(20)24-19/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyQLEJOJAVJMNJIQ-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.15
Rot. Bonds5

About 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133295127) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133295127
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1ccc(Oc2ccccc2CNc2ccc3nnc(C)n3n2)cc1
InChIInChI=1S/C20H19N5O/c1-14-7-9-17(10-8-14)26-18-6-4-3-5-16(18)13-21-19-11-12-20-23-22-15(2)25(20)24-19/h3-12H,13H2,1-2H3,(H,21,24)
InChIKeyQLEJOJAVJMNJIQ-UHFFFAOYSA-N
XLogP4.15
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133295127) is 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1ccc(Oc2ccccc2CNc2ccc3nnc(C)n3n2)cc1.
What is the InChIKey of 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is QLEJOJAVJMNJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-7-9-17(10-8-14)26-18-6-4-3-5-16(18)13-21-19-11-12-20-23-22-15(2)25(20)24-19/h3-12H,13H2,1-2H3,(H,21,24).
What are the key properties of 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 345.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(4-methylphenoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133295127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).