N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide

C20H23N7O3 — CID 162386553

IUPACN-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCO)c1ccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C20H23N7O3/c28-12-7-21-20(30)16-3-1-15(2-4-16)13-19(29)26-10-8-25(9-11-26)18-6-5-17-23-22-14-27(17)24-18/h1-6,14,28H,7-13H2,(H,21,30)
InChIKeyAPUKPJAVWAKKHZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP-0.26
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide

N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 162386553) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
PubChem CID162386553
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCO)c1ccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1
InChIInChI=1S/C20H23N7O3/c28-12-7-21-20(30)16-3-1-15(2-4-16)13-19(29)26-10-8-25(9-11-26)18-6-5-17-23-22-14-27(17)24-18/h1-6,14,28H,7-13H2,(H,21,30)
InChIKeyAPUKPJAVWAKKHZ-UHFFFAOYSA-N
XLogP-0.26
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 166884322
2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386646
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386637
2-(cyclohexen-1-yl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 136526716
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
6-[4-[3-(4-benzylphenyl)prop-1-en-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166884300
4-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-N-(2-hydroxyethyl)benzamide;hydrochloride
CID 19748283
2-[4-[6-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 165434332
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
1-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-2-naphthalen-2-ylethanone
CID 77089008
2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide (CID 162386553) is N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide is O=C(NCCO)c1ccc(CC(=O)N2CCN(c3ccc4nncn4n3)CC2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is APUKPJAVWAKKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c28-12-7-21-20(30)16-3-1-15(2-4-16)13-19(29)26-10-8-25(9-11-26)18-6-5-17-23-22-14-27(17)24-18/h1-6,14,28H,7-13H2,(H,21,30).
What are the key properties of N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide?
N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 409.45 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[2-oxo-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 162386553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).