2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

C12H17F3N6 — CID 106950611

About 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (PubChem CID 106950611) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.

Molecular Properties

• Compound Name: 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
• PubChem CID: 106950611
• Molecular Formula: C12H17F3N6
• Molecular Weight: 302.30 g/mol
• Exact Mass: 302.15
• IUPAC Name: 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
• SMILES: CCC(CC)(CN)Nc1ccc2nnc(C(F)(F)F)n2n1
• InChI: InChI=1S/C12H17F3N6/c1-3-11(4-2,7-16)17-8-5-6-9-18-19-10(12(13,14)15)21(9)20-8/h5-6H,3-4,7,16H2,1-2H3,(H,17,20)
• InChIKey: UYDKXBGCHPMXHX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 81.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.30
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?

The IUPAC name of 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (CID 106950611) is 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.

What is the SMILES notation for 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?

The canonical SMILES for 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is CCC(CC)(CN)Nc1ccc2nnc(C(F)(F)F)n2n1.

What is the InChIKey of 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?

The InChIKey is UYDKXBGCHPMXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-3-11(4-2,7-16)17-8-5-6-9-18-19-10(12(13,14)15)21(9)20-8/h5-6H,3-4,7,16H2,1-2H3,(H,17,20).

What are the key properties of 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?

2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine has a molecular weight of 302.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is sourced from PubChem (CID 106950611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).