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

C21H18ClN5O2 — CID 42109284

IUPACN-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccccc4Cl)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-14-6-8-15(9-7-14)21(28)23-12-13-29-19-11-10-18-24-25-20(27(18)26-19)16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeyDOQOBILNMDAUOB-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.56
Rot. Bonds6

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

N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide (PubChem CID 42109284) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide
PubChem CID42109284
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccccc4Cl)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-14-6-8-15(9-7-14)21(28)23-12-13-29-19-11-10-18-24-25-20(27(18)26-19)16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,23,28)
InChIKeyDOQOBILNMDAUOB-UHFFFAOYSA-N
XLogP3.56
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide (CID 42109284) is N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCOc2ccc3nnc(-c4ccccc4Cl)n3n2)cc1.
What is the InChIKey of N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide?
The InChIKey is DOQOBILNMDAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-14-6-8-15(9-7-14)21(28)23-12-13-29-19-11-10-18-24-25-20(27(18)26-19)16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,23,28).
What are the key properties of N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide?
N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide has a molecular weight of 407.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methylbenzamide is sourced from PubChem (CID 42109284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).