2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide

C23H23N5O2 — CID 91893475

IUPAC2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C23H23N5O2/c1-3-30-19-10-6-17(7-11-19)14-23(29)24-15-22-26-25-21-13-12-20(27-28(21)22)18-8-4-16(2)5-9-18/h4-13H,3,14-15H2,1-2H3,(H,24,29)
InChIKeyJCDAAPMADVLYQK-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.36
Rot. Bonds7

About 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide

2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (PubChem CID 91893475) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
PubChem CID91893475
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C23H23N5O2/c1-3-30-19-10-6-17(7-11-19)14-23(29)24-15-22-26-25-21-13-12-20(27-28(21)22)18-8-4-16(2)5-9-18/h4-13H,3,14-15H2,1-2H3,(H,24,29)
InChIKeyJCDAAPMADVLYQK-UHFFFAOYSA-N
XLogP3.36
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide (CID 91893475) is 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is CCOc1ccc(CC(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
The InChIKey is JCDAAPMADVLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-30-19-10-6-17(7-11-19)14-23(29)24-15-22-26-25-21-13-12-20(27-28(21)22)18-8-4-16(2)5-9-18/h4-13H,3,14-15H2,1-2H3,(H,24,29).
What are the key properties of 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide?
2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]acetamide is sourced from PubChem (CID 91893475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).