1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

C20H16N6OS — CID 5310331

About 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 5310331) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• PubChem CID: 5310331
• Molecular Formula: C20H16N6OS
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.11
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCc2ccccc21
• InChI: InChI=1S/C20H16N6OS/c27-19(25-11-9-14-4-1-2-6-16(14)25)13-28-18-8-7-17-22-23-20(26(17)24-18)15-5-3-10-21-12-15/h1-8,10,12H,9,11,13H2
• InChIKey: VGRLZHXBDCATSV-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 76.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 5310331) is 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCc2ccccc21.

What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The InChIKey is VGRLZHXBDCATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c27-19(25-11-9-14-4-1-2-6-16(14)25)13-28-18-8-7-17-22-23-20(26(17)24-18)15-5-3-10-21-12-15/h1-8,10,12H,9,11,13H2.

What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 388.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 5310331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).