1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

C18H19N5OS — CID 17411354

About 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (PubChem CID 17411354) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• PubChem CID: 17411354
• Molecular Formula: C18H19N5OS
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.13
• IUPAC Name: 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
• SMILES: CSc1nc2nc(C)c(CC(=O)N3CCc4ccccc43)c(C)n2n1
• InChI: InChI=1S/C18H19N5OS/c1-11-14(12(2)23-17(19-11)20-18(21-23)25-3)10-16(24)22-9-8-13-6-4-5-7-15(13)22/h4-7H,8-10H2,1-3H3
• InChIKey: KGKPDJCUXZWJHQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone (CID 17411354) is 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone.

What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is CSc1nc2nc(C)c(CC(=O)N3CCc4ccccc43)c(C)n2n1.

What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

The InChIKey is KGKPDJCUXZWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-14(12(2)23-17(19-11)20-18(21-23)25-3)10-16(24)22-9-8-13-6-4-5-7-15(13)22/h4-7H,8-10H2,1-3H3.

What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone?

1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone has a molecular weight of 353.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydroindol-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 17411354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).