1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone

C18H20N6O — CID 155544265

IUPAC1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C18H20N6O/c1-13-4-3-5-15(12-13)18-20-19-16-6-7-17(21-24(16)18)23-10-8-22(9-11-23)14(2)25/h3-7,12H,8-11H2,1-2H3
InChIKeyACMNQISHKGVMFM-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.77
Rot. Bonds2

About 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone

1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone (PubChem CID 155544265) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
PubChem CID155544265
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIInChI=1S/C18H20N6O/c1-13-4-3-5-15(12-13)18-20-19-16-6-7-17(21-24(16)18)23-10-8-22(9-11-23)14(2)25/h3-7,12H,8-11H2,1-2H3
InChIKeyACMNQISHKGVMFM-UHFFFAOYSA-N
XLogP1.77
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone (CID 155544265) is 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1.
What is the InChIKey of 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is ACMNQISHKGVMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-13-4-3-5-15(12-13)18-20-19-16-6-7-17(21-24(16)18)23-10-8-22(9-11-23)14(2)25/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone?
1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155544265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).