5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole

C13H12F3N5S2 — CID 133361932

About 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole

5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole (PubChem CID 133361932) has the molecular formula C13H12F3N5S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
• PubChem CID: 133361932
• Molecular Formula: C13H12F3N5S2
• Molecular Weight: 359.40 g/mol
• Exact Mass: 359.05
• IUPAC Name: 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole
• SMILES: CC(C)(C)c1cnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
• InChI: InChI=1S/C13H12F3N5S2/c1-12(2,3)7-6-17-11(22-7)23-9-5-4-8-18-19-10(13(14,15)16)21(8)20-9/h4-6H,1-3H3
• InChIKey: RRRKPEISMSXENW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 55.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.40
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?

The IUPAC name of 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole (CID 133361932) is 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole.

What is the SMILES notation for 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?

The canonical SMILES for 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole is CC(C)(C)c1cnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.

What is the InChIKey of 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?

The InChIKey is RRRKPEISMSXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S2/c1-12(2,3)7-6-17-11(22-7)23-9-5-4-8-18-19-10(13(14,15)16)21(8)20-9/h4-6H,1-3H3.

What are the key properties of 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole?

5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole has a molecular weight of 359.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 133361932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).