1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C22H20N4OS — CID 1374047

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1374047) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 1374047
• Molecular Formula: C22H20N4OS
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.14
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: Cc1cc2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12
• InChI: InChI=1S/C22H20N4OS/c1-15-12-17-7-4-5-9-19(17)26-21(15)23-24-22(26)28-14-20(27)25-11-10-16-6-2-3-8-18(16)13-25/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: HPSQJMJRJOAOJA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1374047) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is HPSQJMJRJOAOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-15-12-17-7-4-5-9-19(17)26-21(15)23-24-22(26)28-14-20(27)25-11-10-16-6-2-3-8-18(16)13-25/h2-9,12H,10-11,13-14H2,1H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 388.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1374047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).