1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C28H26N4O2S — CID 24667052

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24667052) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 24667052
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1OC
• InChI: InChI=1S/C28H26N4O2S/c1-3-18-31-27(22-12-6-9-15-25(22)34-2)29-30-28(31)35-19-26(33)32-23-13-7-4-10-20(23)16-17-21-11-5-8-14-24(21)32/h3-15H,1,16-19H2,2H3
• InChIKey: BVJJYDHPDIHVCA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24667052) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1OC.

What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is BVJJYDHPDIHVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-3-18-31-27(22-12-6-9-15-25(22)34-2)29-30-28(31)35-19-26(33)32-23-13-7-4-10-20(23)16-17-21-11-5-8-14-24(21)32/h3-15H,1,16-19H2,2H3.

What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 482.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24667052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).