N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

C20H21N5O4S — CID 18562989

IUPACN-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1
InChIInChI=1S/C20H21N5O4S/c1-12(26)19(13(2)27)30-18-9-8-16-22-23-17(25(16)24-18)10-11-21-20(28)14-4-6-15(29-3)7-5-14/h4-9,19H,10-11H2,1-3H3,(H,21,28)
InChIKeyDTXQFCROIDEYBL-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.74
Rot. Bonds9

About N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 18562989) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID18562989
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1
InChIInChI=1S/C20H21N5O4S/c1-12(26)19(13(2)27)30-18-9-8-16-22-23-17(25(16)24-18)10-11-21-20(28)14-4-6-15(29-3)7-5-14/h4-9,19H,10-11H2,1-3H3,(H,21,28)
InChIKeyDTXQFCROIDEYBL-UHFFFAOYSA-N
XLogP1.74
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562965
methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7207627
N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 16825721
4-methoxy-N-[2-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562959
ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 18562925
4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562956
N-[2-[6-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562958
N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957619
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-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-4-methylbenzamide
CID 52903854
benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
CID 18562867

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 18562989) is N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1.
What is the InChIKey of N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is DTXQFCROIDEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12(26)19(13(2)27)30-18-9-8-16-22-23-17(25(16)24-18)10-11-21-20(28)14-4-6-15(29-3)7-5-14/h4-9,19H,10-11H2,1-3H3,(H,21,28).
What are the key properties of N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 427.49 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,4-dioxopentan-3-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 18562989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).