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

C22H21N3O3 — CID 18722093

IUPAC5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21
InChIInChI=1S/C22H21N3O3/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/h2-13,19-20H,14-15H2,1H3
InChIKeyUXCMYQMHUMIEDW-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.34
Rot. Bonds5

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

5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 18722093) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 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.

Molecular Properties

Compound Name5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID18722093
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21
InChIInChI=1S/C22H21N3O3/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/h2-13,19-20H,14-15H2,1H3
InChIKeyUXCMYQMHUMIEDW-UHFFFAOYSA-N
XLogP2.34
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.34
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

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CID 13166425
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[(Dibenzylamino)-(2-methyl-3-oxopentan-2-yl)-(pyrrolidin-1-ylmethyl)azaniumyl]formate
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5-Acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane
CID 90908640
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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
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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?
The IUPAC name of 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 18722093) is 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
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?
The canonical SMILES for 5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is 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?
The InChIKey is UXCMYQMHUMIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/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/h2-13,19-20H,14-15H2,1H3.
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?
5-acetyl-2-(2,2-diphenylethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 375.43 g/mol, XLogP of 2.34, 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 is sourced from PubChem (CID 18722093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).