lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride

C13H12Cl2F3LiN6O2SZn — CID 175822614

About lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride

lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride (PubChem CID 175822614) has the molecular formula C13H12Cl2F3LiN6O2SZn and a molecular weight of 516.58 g/mol. Its IUPAC name is lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride.

Molecular Properties

• Compound Name: lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
• PubChem CID: 175822614
• Molecular Formula: C13H12Cl2F3LiN6O2SZn
• Molecular Weight: 516.58 g/mol
• Exact Mass: 513.95
• IUPAC Name: lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
• SMILES: CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)nnc3n2C)n[c-]n1C.Cl[Zn+].[Cl-].[Li+]
• InChI: InChI=1S/C13H12F3N6O2S.2ClH.Li.Zn/c1-4-25(23,24)12-9(17-6-21(12)2)11-18-7-5-8(13(14,15)16)19-20-10(7)22(11)3;;;;/h5H,4H2,1-3H3;2*1H;;/q-1;;;+1;+2/p-2
• InChIKey: SAOSFDRMMRNOHP-UHFFFAOYSA-L
• XLogP: -3.93
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride?

The IUPAC name of lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride (CID 175822614) is lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride.

What is the SMILES notation for lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride?

The canonical SMILES for lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)nnc3n2C)n[c-]n1C.Cl[Zn+].[Cl-].[Li+].

What is the InChIKey of lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride?

The InChIKey is SAOSFDRMMRNOHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12F3N6O2S.2ClH.Li.Zn/c1-4-25(23,24)12-9(17-6-21(12)2)11-18-7-5-8(13(14,15)16)19-20-10(7)22(11)3;;;;/h5H,4H2,1-3H3;2*1H;;/q-1;;;+1;+2/p-2.

What are the key properties of lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride?

lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride has a molecular weight of 516.58 g/mol, XLogP of -3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride is sourced from PubChem (CID 175822614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).