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

C18H22N6O2 — CID 43957698

IUPACN-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
SMILESCOCCNc1ccc2nnc(CCNC(=O)c3cccc(C)c3)n2n1
InChIInChI=1S/C18H22N6O2/c1-13-4-3-5-14(12-13)18(25)20-9-8-17-22-21-16-7-6-15(23-24(16)17)19-10-11-26-2/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,25)
InChIKeyFPQXBFNYRMCASK-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.46
Rot. Bonds8

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

N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide (PubChem CID 43957698) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
PubChem CID43957698
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
SMILESCOCCNc1ccc2nnc(CCNC(=O)c3cccc(C)c3)n2n1
InChIInChI=1S/C18H22N6O2/c1-13-4-3-5-14(12-13)18(25)20-9-8-17-22-21-16-7-6-15(23-24(16)17)19-10-11-26-2/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,25)
InChIKeyFPQXBFNYRMCASK-UHFFFAOYSA-N
XLogP1.46
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957686
N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957619
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646
3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957589
3-fluoro-N-[2-[6-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957622
N-[2-[6-(2,2-diethoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-fluorobenzamide
CID 43957658
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957630
3-fluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957676
N-[2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
N-[2-[6-(ethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-fluorobenzamide
CID 43957796
2-fluoro-N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957783

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide (CID 43957698) is N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide is COCCNc1ccc2nnc(CCNC(=O)c3cccc(C)c3)n2n1.
What is the InChIKey of N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
The InChIKey is FPQXBFNYRMCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-4-3-5-14(12-13)18(25)20-9-8-17-22-21-16-7-6-15(23-24(16)17)19-10-11-26-2/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,25).
What are the key properties of N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide?
N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 354.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-methoxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 43957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).