1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H26N4O3S — CID 6495896

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6495896) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 6495896
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C24H26N4O3S/c1-3-13-28-22(16-31-21-11-7-6-10-20(21)30-2)25-26-24(28)32-17-23(29)27-14-12-18-8-4-5-9-19(18)15-27/h3-11H,1,12-17H2,2H3
• InChIKey: AXQUCHHXHDSTEN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6495896) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc2C1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is AXQUCHHXHDSTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-13-28-22(16-31-21-11-7-6-10-20(21)30-2)25-26-24(28)32-17-23(29)27-14-12-18-8-4-5-9-19(18)15-27/h3-11H,1,12-17H2,2H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 450.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6495896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).