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

C25H25ClFN7O — CID 20957018

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

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 20957018) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methylamino]-[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-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 20957018
• Molecular Formula: C25H25ClFN7O
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• SMILES: O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H25ClFN7O/c26-21-4-2-1-3-18(21)17-28-22-9-10-23-29-30-24(34(23)31-22)11-12-25(35)33-15-13-32(14-16-33)20-7-5-19(27)6-8-20/h1-10H,11-17H2,(H,28,31)
• InChIKey: CTMDPGYCUCUMPJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[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-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 20957018) is 3-[6-[(2-chlorophenyl)methylamino]-[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-[(2-chlorophenyl)methylamino]-[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-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCN(c2ccc(F)cc2)CC1.

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

The InChIKey is CTMDPGYCUCUMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c26-21-4-2-1-3-18(21)17-28-22-9-10-23-29-30-24(34(23)31-22)11-12-25(35)33-15-13-32(14-16-33)20-7-5-19(27)6-8-20/h1-10H,11-17H2,(H,28,31).

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

3-[6-[(2-chlorophenyl)methylamino]-[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 493.97 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2-chlorophenyl)methylamino]-[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 20957018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).