2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C24H18N6OS — CID 121036442

About 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 121036442) has the molecular formula C24H18N6OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• PubChem CID: 121036442
• Molecular Formula: C24H18N6OS
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.13
• IUPAC Name: 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• SMILES: CSc1ccccc1C(=O)Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1
• InChI: InChI=1S/C24H18N6OS/c1-32-21-8-3-2-7-19(21)24(31)26-18-6-4-5-17(15-18)20-9-10-22-27-28-23(30(22)29-20)16-11-13-25-14-12-16/h2-15H,1H3,(H,26,31)
• InChIKey: APBVNEOZSGIACI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 121036442) is 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

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

The canonical SMILES for 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is CSc1ccccc1C(=O)Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1.

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

The InChIKey is APBVNEOZSGIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6OS/c1-32-21-8-3-2-7-19(21)24(31)26-18-6-4-5-17(15-18)20-9-10-22-27-28-23(30(22)29-20)16-11-13-25-14-12-16/h2-15H,1H3,(H,26,31).

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

2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 438.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 121036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).