N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide

C23H23N5O5 — CID 42109300

IUPACN-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIInChI=1S/C23H23N5O5/c1-30-17-7-4-15(5-8-17)23(29)24-12-13-33-21-11-10-20-25-26-22(28(20)27-21)16-6-9-18(31-2)19(14-16)32-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyNUUDUQMERAYXRO-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.63
Rot. Bonds9

About N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide

N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide (PubChem CID 42109300) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
PubChem CID42109300
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC NameN-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIInChI=1S/C23H23N5O5/c1-30-17-7-4-15(5-8-17)23(29)24-12-13-33-21-11-10-20-25-26-22(28(20)27-21)16-6-9-18(31-2)19(14-16)32-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)
InChIKeyNUUDUQMERAYXRO-UHFFFAOYSA-N
XLogP2.63
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
4-(dimethylamino)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121057790
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121057806
2-chloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109250
methyl 2-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethylcarbamoyl]benzoate
CID 121057778
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267
N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 42109279
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
4-acetamido-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121058105
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121057861
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide (CID 42109300) is N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)cc1.
What is the InChIKey of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide?
The InChIKey is NUUDUQMERAYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-30-17-7-4-15(5-8-17)23(29)24-12-13-33-21-11-10-20-25-26-22(28(20)27-21)16-6-9-18(31-2)19(14-16)32-3/h4-11,14H,12-13H2,1-3H3,(H,24,29).
What are the key properties of N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide?
N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide has a molecular weight of 449.47 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 42109300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).