5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane

C24H27N3O3 — CID 90908640

IUPAC5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane
SMILESCC.CC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21
InChIInChI=1S/C22H21N3O3.C2H6/c1-16(26)20-13-8-14-24-21(27)23(22(28)25(20)24)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2/h2-13,19-20H,14-15H2,1H3;1-2H3
InChIKeyRHNJNOCITSCNLK-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.37
Rot. Bonds5

About 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane

5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane (PubChem CID 90908640) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane.

Molecular Properties

Compound Name5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane
PubChem CID90908640
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane
SMILESCC.CC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21
InChIInChI=1S/C22H21N3O3.C2H6/c1-16(26)20-13-8-14-24-21(27)23(22(28)25(20)24)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2/h2-13,19-20H,14-15H2,1H3;1-2H3
InChIKeyRHNJNOCITSCNLK-UHFFFAOYSA-N
XLogP3.37
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10,10,13,16,16-Pentamethyl-8-phenyl-11,13,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 13166425
5-Acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 18722093
N-[3-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxo-N-pentylpyrrolidine-1-carboxamide
CID 70058325
[(Dibenzylamino)-(2-methyl-3-oxopentan-2-yl)-(pyrrolidin-1-ylmethyl)azaniumyl]formate
CID 88232756
1-[(1R,6R)-2-heptyl-6-phenylcyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
CID 139316198
4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316203
5-hydroxy-4-methyl-1-phenacyl-2-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidin-3-one
CID 139316440
2-[(2,5-Difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium
CID 161018845
1-[[Benzhydryl(methyl)amino]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
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2-[[Benzhydryl(methyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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CID 51513517

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane?
The IUPAC name of 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane (CID 90908640) is 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane.
What is the SMILES notation for 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane?
The canonical SMILES for 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane is CC.CC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21.
What is the InChIKey of 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane?
The InChIKey is RHNJNOCITSCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C2H6/c1-16(26)20-13-8-14-24-21(27)23(22(28)25(20)24)15-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-2/h2-13,19-20H,14-15H2,1H3;1-2H3.
What are the key properties of 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane?
5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane has a molecular weight of 405.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane is sourced from PubChem (CID 90908640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).