N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H22FN7S — CID 133489634

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489634) has the molecular formula C21H22FN7S and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• PubChem CID: 133489634
• Molecular Formula: C21H22FN7S
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.16
• IUPAC Name: N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• SMILES: Fc1ccc(N2CCN(CCNc3ccc4nnc(-c5ccsc5)n4n3)CC2)cc1
• InChI: InChI=1S/C21H22FN7S/c22-17-1-3-18(4-2-17)28-12-10-27(11-13-28)9-8-23-19-5-6-20-24-25-21(29(20)26-19)16-7-14-30-15-16/h1-7,14-15H,8-13H2,(H,23,26)
• InChIKey: RXQMPCGCGNVPRU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 61.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489634) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc(N2CCN(CCNc3ccc4nnc(-c5ccsc5)n4n3)CC2)cc1.

What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

The InChIKey is RXQMPCGCGNVPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7S/c22-17-1-3-18(4-2-17)28-12-10-27(11-13-28)9-8-23-19-5-6-20-24-25-21(29(20)26-19)16-7-14-30-15-16/h1-7,14-15H,8-13H2,(H,23,26).

What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 423.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).