6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H11F3N8S — CID 17418450

About 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 17418450) has the molecular formula C15H11F3N8S and a molecular weight of 392.37 g/mol. Its IUPAC name is 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 17418450
• Molecular Formula: C15H11F3N8S
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.08
• IUPAC Name: 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: Cc1cccc(-n2nnnc2Sc2ccc3nnc(C(F)(F)F)n3n2)c1C
• InChI: InChI=1S/C15H11F3N8S/c1-8-4-3-5-10(9(8)2)25-14(21-23-24-25)27-12-7-6-11-19-20-13(15(16,17)18)26(11)22-12/h3-7H,1-2H3
• InChIKey: CFHJXZCZPJFXPB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 86.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 17418450) is 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cccc(-n2nnnc2Sc2ccc3nnc(C(F)(F)F)n3n2)c1C.

What is the InChIKey of 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is CFHJXZCZPJFXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N8S/c1-8-4-3-5-10(9(8)2)25-14(21-23-24-25)27-12-7-6-11-19-20-13(15(16,17)18)26(11)22-12/h3-7H,1-2H3.

What are the key properties of 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?

6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 392.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 17418450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).