3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C23H25N7O2 — CID 20957066

About 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 20957066) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• PubChem CID: 20957066
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• SMILES: O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C23H25N7O2/c31-23(29-14-12-28(13-15-29)18-5-2-1-3-6-18)11-10-22-26-25-21-9-8-20(27-30(21)22)24-17-19-7-4-16-32-19/h1-9,16H,10-15,17H2,(H,24,27)
• InChIKey: VYMWCNNCGOVKPQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 20957066) is 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

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

The canonical SMILES for 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?

The InChIKey is VYMWCNNCGOVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c31-23(29-14-12-28(13-15-29)18-5-2-1-3-6-18)11-10-22-26-25-21-9-8-20(27-30(21)22)24-17-19-7-4-16-32-19/h1-9,16H,10-15,17H2,(H,24,27).

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

3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 431.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 20957066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).