N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

C21H17N7O3S — CID 121057806

IUPACN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)c4ccc5nsnc5c4)nn23)cc1
InChIInChI=1S/C21H17N7O3S/c1-30-15-5-2-13(3-6-15)20-24-23-18-8-9-19(25-28(18)20)31-11-10-22-21(29)14-4-7-16-17(12-14)27-32-26-16/h2-9,12H,10-11H2,1H3,(H,22,29)
InChIKeyQUEQEZOCUGLINA-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.61
Rot. Bonds7

About N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 121057806) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID121057806
Molecular FormulaC21H17N7O3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC NameN-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNC(=O)c4ccc5nsnc5c4)nn23)cc1
InChIInChI=1S/C21H17N7O3S/c1-30-15-5-2-13(3-6-15)20-24-23-18-8-9-19(25-28(18)20)31-11-10-22-21(29)14-4-7-16-17(12-14)27-32-26-16/h2-9,12H,10-11H2,1H3,(H,22,29)
InChIKeyQUEQEZOCUGLINA-UHFFFAOYSA-N
XLogP2.61
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide with MolForge

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Related Compounds

N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300
4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
4-(dimethylamino)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 121057790
methyl 2-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethylcarbamoyl]benzoate
CID 121057778
2-chloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109250
3,4-difluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109267
N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 42109279
2-(4-ethylphenoxy)-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
CID 121059443
2-fluoro-N-[2-[[3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzamide
CID 42109264
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propane-2-sulfonamide
CID 121059365
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121057861

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 121057806) is N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is COc1ccc(-c2nnc3ccc(OCCNC(=O)c4ccc5nsnc5c4)nn23)cc1.
What is the InChIKey of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is QUEQEZOCUGLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S/c1-30-15-5-2-13(3-6-15)20-24-23-18-8-9-19(25-28(18)20)31-11-10-22-21(29)14-4-7-16-17(12-14)27-32-26-16/h2-9,12H,10-11H2,1H3,(H,22,29).
What are the key properties of N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 121057806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).