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

C31H25N5O3S — CID 3854963

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

2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 3854963) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
• PubChem CID: 3854963
• Molecular Formula: C31H25N5O3S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C31H25N5O3S/c37-29(35-27-12-6-4-10-23(27)14-15-24-11-5-7-13-28(24)35)21-40-31-33-32-30(25-16-18-26(19-17-25)36(38)39)34(31)20-22-8-2-1-3-9-22/h1-13,16-19H,14-15,20-21H2
• InChIKey: XIILLGROTHRRRV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 94.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 3854963) is 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

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

The canonical SMILES for 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)N1c2ccccc2CCc2ccccc21.

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

The InChIKey is XIILLGROTHRRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c37-29(35-27-12-6-4-10-23(27)14-15-24-11-5-7-13-28(24)35)21-40-31-33-32-30(25-16-18-26(19-17-25)36(38)39)34(31)20-22-8-2-1-3-9-22/h1-13,16-19H,14-15,20-21H2.

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

2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 547.64 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 3854963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).