N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide

C21H19N5OS — CID 7207571

About N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide

N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide (PubChem CID 7207571) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
• PubChem CID: 7207571
• Molecular Formula: C21H19N5OS
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.13
• IUPAC Name: N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
• SMILES: O=C(NCCc1nnc2ccc(SCc3ccccc3)nn12)c1ccccc1
• InChI: InChI=1S/C21H19N5OS/c27-21(17-9-5-2-6-10-17)22-14-13-19-24-23-18-11-12-20(25-26(18)19)28-15-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,22,27)
• InChIKey: AOPZMXZGTZUWDU-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide (CID 7207571) is N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide.

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

The canonical SMILES for N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide is O=C(NCCc1nnc2ccc(SCc3ccccc3)nn12)c1ccccc1.

What is the InChIKey of N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide?

The InChIKey is AOPZMXZGTZUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21(17-9-5-2-6-10-17)22-14-13-19-24-23-18-11-12-20(25-26(18)19)28-15-16-7-3-1-4-8-16/h1-12H,13-15H2,(H,22,27).

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

N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide has a molecular weight of 389.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide is sourced from PubChem (CID 7207571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).