N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C21H26N6O2S — CID 20904150

About N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 20904150) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
• PubChem CID: 20904150
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
• SMILES: CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1
• InChI: InChI=1S/C21H26N6O2S/c1-30-17-4-2-16(3-5-17)10-11-22-21(28)9-8-19-24-23-18-6-7-20(25-27(18)19)26-12-14-29-15-13-26/h2-7H,8-15H2,1H3,(H,22,28)
• InChIKey: BJGSQXACACZZPK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 20904150) is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

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

The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1.

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

The InChIKey is BJGSQXACACZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-30-17-4-2-16(3-5-17)10-11-22-21(28)9-8-19-24-23-18-6-7-20(25-27(18)19)26-12-14-29-15-13-26/h2-7H,8-15H2,1H3,(H,22,28).

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

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 426.55 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 20904150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).