2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide

C21H18ClN5O3 — CID 25283395

IUPAC2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C21H18ClN5O3/c22-16-6-8-17(9-7-16)30-14-19(28)23-12-13-29-20-11-10-18-24-25-21(27(18)26-20)15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28)
InChIKeyMVPDZOWMIRERHC-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.02
Rot. Bonds8

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

2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide (PubChem CID 25283395) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
PubChem CID25283395
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C21H18ClN5O3/c22-16-6-8-17(9-7-16)30-14-19(28)23-12-13-29-20-11-10-18-24-25-21(27(18)26-20)15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28)
InChIKeyMVPDZOWMIRERHC-UHFFFAOYSA-N
XLogP3.02
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide (CID 25283395) is 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide is O=C(COc1ccc(Cl)cc1)NCCOc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?
The InChIKey is MVPDZOWMIRERHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-16-6-8-17(9-7-16)30-14-19(28)23-12-13-29-20-11-10-18-24-25-21(27(18)26-20)15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide has a molecular weight of 423.86 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]acetamide is sourced from PubChem (CID 25283395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).