2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide

C23H22ClN5O3 — CID 121059402

IUPAC2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-15-14-18(8-9-19(15)24)32-16(2)23(30)25-12-13-31-21-11-10-20-26-27-22(29(20)28-21)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,30)
InChIKeyWUNNNEKQHUCERR-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.72
Rot. Bonds8

About 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide

2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide (PubChem CID 121059402) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
PubChem CID121059402
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
SMILESCc1cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-15-14-18(8-9-19(15)24)32-16(2)23(30)25-12-13-31-21-11-10-20-26-27-22(29(20)28-21)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,30)
InChIKeyWUNNNEKQHUCERR-UHFFFAOYSA-N
XLogP3.72
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]-2-(4-ethylphenoxy)propanamide
CID 121059491
2-(2,4-difluorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 121059403
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
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-(4-methoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059454
N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide
CID 25283360
2-(4-ethoxyphenoxy)-N-[2-[[3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059455
4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
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-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide (CID 121059402) is 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide is Cc1cc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide?
The InChIKey is WUNNNEKQHUCERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-15-14-18(8-9-19(15)24)32-16(2)23(30)25-12-13-31-21-11-10-20-26-27-22(29(20)28-21)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,30).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide?
2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide has a molecular weight of 451.91 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]propanamide is sourced from PubChem (CID 121059402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).