2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C21H22N6OS — CID 125433128

About 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 125433128) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
• PubChem CID: 125433128
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
• SMILES: CC(C)c1nnc2ccc(SCC(=O)N3CCc4c([nH]c5ccccc45)C3)nn12
• InChI: InChI=1S/C21H22N6OS/c1-13(2)21-24-23-18-7-8-19(25-27(18)21)29-12-20(28)26-10-9-15-14-5-3-4-6-16(14)22-17(15)11-26/h3-8,13,22H,9-12H2,1-2H3
• InChIKey: RUXQAFQUICFFFL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The IUPAC name of 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 125433128) is 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

What is the SMILES notation for 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The canonical SMILES for 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is CC(C)c1nnc2ccc(SCC(=O)N3CCc4c([nH]c5ccccc45)C3)nn12.

What is the InChIKey of 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

The InChIKey is RUXQAFQUICFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-13(2)21-24-23-18-7-8-19(25-27(18)21)29-12-20(28)26-10-9-15-14-5-3-4-6-16(14)22-17(15)11-26/h3-8,13,22H,9-12H2,1-2H3.

What are the key properties of 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?

2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 406.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 125433128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).