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

C22H21N5O3S — CID 50785431

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-8-6-16(7-9-17)23-20(28)14-26-22(29)27-19(24-26)12-13-21(25-27)31-18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyBCFOSDXGSNZIGX-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.39
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (PubChem CID 50785431) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
PubChem CID50785431
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-30-17-8-6-16(7-9-17)23-20(28)14-26-22(29)27-19(24-26)12-13-21(25-27)31-18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyBCFOSDXGSNZIGX-UHFFFAOYSA-N
XLogP3.39
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (CID 50785431) is N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is CCOc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The InChIKey is BCFOSDXGSNZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-30-17-8-6-16(7-9-17)23-20(28)14-26-22(29)27-19(24-26)12-13-21(25-27)31-18-10-4-15(2)5-11-18/h4-13H,3,14H2,1-2H3,(H,23,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 50785431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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