2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium

C13H14N3O4Y- — CID 58775864

IUPAC2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium
SMILESCn1c(=O)n2n(c1=O)C1(C=CC2[C-]=O)CCC(=O)CC1.[Y]
InChIInChI=1S/C13H14N3O4.Y/c1-14-11(19)15-9(8-17)2-5-13(16(15)12(14)20)6-3-10(18)4-7-13;/h2,5,9H,3-4,6-7H2,1H3;/q-1;
InChIKeyPRRIJBQRYKVKAV-UHFFFAOYSA-N
MW365.18 g/mol
LogP-0.60
Rot. Bonds1

About 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium

2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium (PubChem CID 58775864) has the molecular formula C13H14N3O4Y- and a molecular weight of 365.18 g/mol. Its IUPAC name is 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium.

Molecular Properties

Compound Name2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium
PubChem CID58775864
Molecular FormulaC13H14N3O4Y-
Molecular Weight365.18 g/mol
Exact Mass365.00
IUPAC Name2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium
SMILESCn1c(=O)n2n(c1=O)C1(C=CC2[C-]=O)CCC(=O)CC1.[Y]
InChIInChI=1S/C13H14N3O4.Y/c1-14-11(19)15-9(8-17)2-5-13(16(15)12(14)20)6-3-10(18)4-7-13;/h2,5,9H,3-4,6-7H2,1H3;/q-1;
InChIKeyPRRIJBQRYKVKAV-UHFFFAOYSA-N
XLogP-0.60
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium?
The IUPAC name of 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium (CID 58775864) is 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium.
What is the SMILES notation for 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium?
The canonical SMILES for 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium is Cn1c(=O)n2n(c1=O)C1(C=CC2[C-]=O)CCC(=O)CC1.[Y].
What is the InChIKey of 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium?
The InChIKey is PRRIJBQRYKVKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O4.Y/c1-14-11(19)15-9(8-17)2-5-13(16(15)12(14)20)6-3-10(18)4-7-13;/h2,5,9H,3-4,6-7H2,1H3;/q-1;.
What are the key properties of 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium?
2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium has a molecular weight of 365.18 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(oxomethyl)spiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-cyclohexane]-1,1',3-trione;yttrium is sourced from PubChem (CID 58775864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).