3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide

C20H19ClN6O2 — CID 20956981

About 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 20956981) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 20956981
• Molecular Formula: C20H19ClN6O2
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.13
• IUPAC Name: 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCc1ccco1
• InChI: InChI=1S/C20H19ClN6O2/c21-16-6-2-1-4-14(16)12-22-17-7-8-18-24-25-19(27(18)26-17)9-10-20(28)23-13-15-5-3-11-29-15/h1-8,11H,9-10,12-13H2,(H,22,26)(H,23,28)
• InChIKey: XWIYCZPHWDARAN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.87
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 20956981) is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCc1ccco1.

What is the InChIKey of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is XWIYCZPHWDARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c21-16-6-2-1-4-14(16)12-22-17-7-8-18-24-25-19(27(18)26-17)9-10-20(28)23-13-15-5-3-11-29-15/h1-8,11H,9-10,12-13H2,(H,22,26)(H,23,28).

What are the key properties of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide?

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 410.87 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 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]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 20956981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).