2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

C23H20ClN5O5 — CID 121059489

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccc2nnc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C23H20ClN5O5/c1-14(34-15-6-7-18-19(12-15)33-13-32-18)23(30)25-10-11-31-21-9-8-20-26-27-22(29(20)28-21)16-4-2-3-5-17(16)24/h2-9,12,14H,10-11,13H2,1H3,(H,25,30)
InChIKeyZZXFZMPHTULRJR-UHFFFAOYSA-N
MW481.90 g/mol
LogP3.14
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (PubChem CID 121059489) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
PubChem CID121059489
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccc2nnc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C23H20ClN5O5/c1-14(34-15-6-7-18-19(12-15)33-13-32-18)23(30)25-10-11-31-21-9-8-20-26-27-22(29(20)28-21)16-4-2-3-5-17(16)24/h2-9,12,14H,10-11,13H2,1H3,(H,25,30)
InChIKeyZZXFZMPHTULRJR-UHFFFAOYSA-N
XLogP3.14
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.14
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

N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(4-ethylphenoxy)propanamide
CID 121059491
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059402
2-(4-methoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059454
2-(4-ethoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059455
2-(4-ethoxyphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059397
N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide
CID 42109284
N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3,5-dimethylphenoxy)propanamide
CID 121059512
2-(3,5-dimethylphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059415
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059420
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403
2-chloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109250

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (CID 121059489) is 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccc2nnc(-c3ccccc3Cl)n2n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
The InChIKey is ZZXFZMPHTULRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-14(34-15-6-7-18-19(12-15)33-13-32-18)23(30)25-10-11-31-21-9-8-20-26-27-22(29(20)28-21)16-4-2-3-5-17(16)24/h2-9,12,14H,10-11,13H2,1H3,(H,25,30).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide has a molecular weight of 481.90 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is sourced from PubChem (CID 121059489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).