3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C25H26FN7O — CID 20956928

About 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 20956928) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 20956928
• Molecular Formula: C25H26FN7O
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• SMILES: O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H26FN7O/c26-20-6-8-21(9-7-20)31-14-16-32(17-15-31)25(34)13-12-24-29-28-23-11-10-22(30-33(23)24)27-18-19-4-2-1-3-5-19/h1-11H,12-18H2,(H,27,30)
• InChIKey: VLUDPLLZTFQAAV-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 20956928) is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?

The InChIKey is VLUDPLLZTFQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c26-20-6-8-21(9-7-20)31-14-16-32(17-15-31)25(34)13-12-24-29-28-23-11-10-22(30-33(23)24)27-18-19-4-2-1-3-5-19/h1-11H,12-18H2,(H,27,30).

What are the key properties of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 459.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 20956928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).