2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium

C16H16F2N3O3Y- — CID 161018845

IUPAC2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium
SMILESCC.O=[C-]C1C=CCn2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21.[Y]
InChIInChI=1S/C14H10F2N3O3.C2H6.Y/c15-10-3-4-12(16)9(6-10)7-17-13(21)18-5-1-2-11(8-20)19(18)14(17)22;1-2;/h1-4,6,11H,5,7H2;1-2H3;/q-1;;
InChIKeyXHVOWIQDLDRJPZ-UHFFFAOYSA-N
MW425.22 g/mol
LogP1.38
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium

2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium (PubChem CID 161018845) has the molecular formula C16H16F2N3O3Y- and a molecular weight of 425.22 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium
PubChem CID161018845
Molecular FormulaC16H16F2N3O3Y-
Molecular Weight425.22 g/mol
Exact Mass425.02
IUPAC Name2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium
SMILESCC.O=[C-]C1C=CCn2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21.[Y]
InChIInChI=1S/C14H10F2N3O3.C2H6.Y/c15-10-3-4-12(16)9(6-10)7-17-13(21)18-5-1-2-11(8-20)19(18)14(17)22;1-2;/h1-4,6,11H,5,7H2;1-2H3;/q-1;;
InChIKeyXHVOWIQDLDRJPZ-UHFFFAOYSA-N
XLogP1.38
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-benzyl-3-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 155548312
1-[[Cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]-3-ethylimidazolidine-2,4-dione
CID 53607751
1-[(2,4-Difluorophenyl)methyl]-3-methylimidazolidine-2,4-dione
CID 59834594
1-[(3,5-Difluorophenyl)methyl]-3-methyl-5,5-di(propan-2-yl)imidazolidine-2,4-dione
CID 168209033
1-[(2,5-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 168209495
1-[(2,3-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 169698582
1-[(2,4-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 176613570
1-[(3,4-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 176613572
1-[(2,6-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 176613598
1-[(3,5-Difluorophenyl)methyl]-3,5,5-tri(propan-2-yl)imidazolidine-2,4-dione
CID 176613633
N-cyclohexyl-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 7565463
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7571271

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium?
The IUPAC name of 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) is 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium is CC.O=[C-]C1C=CCn2c(=O)n(Cc3cc(F)ccc3F)c(=O)n21.[Y].
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium?
The InChIKey is XHVOWIQDLDRJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N3O3.C2H6.Y/c15-10-3-4-12(16)9(6-10)7-17-13(21)18-5-1-2-11(8-20)19(18)14(17)22;1-2;/h1-4,6,11H,5,7H2;1-2H3;/q-1;;.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium?
2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium has a molecular weight of 425.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-5-(oxomethyl)-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione;ethane;yttrium is sourced from PubChem (CID 161018845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).