7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

C26H31FN4O2S2 — CID 69181657

About 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 69181657) has the molecular formula C26H31FN4O2S2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

• Compound Name: 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 69181657
• Molecular Formula: C26H31FN4O2S2
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.19
• IUPAC Name: 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: CCS(=O)(=O)c1ccc2c(c1)CCN(CCCSc1nnc(C=Cc3ccc(F)cc3)n1C)CC2
• InChI: InChI=1S/C26H31FN4O2S2/c1-3-35(32,33)24-11-8-21-13-16-31(17-14-22(21)19-24)15-4-18-34-26-29-28-25(30(26)2)12-7-20-5-9-23(27)10-6-20/h5-12,19H,3-4,13-18H2,1-2H3
• InChIKey: OLDHKRYILGWEAJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?

The IUPAC name of 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 69181657) is 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.

What is the SMILES notation for 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?

The canonical SMILES for 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is CCS(=O)(=O)c1ccc2c(c1)CCN(CCCSc1nnc(C=Cc3ccc(F)cc3)n1C)CC2.

What is the InChIKey of 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?

The InChIKey is OLDHKRYILGWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2S2/c1-3-35(32,33)24-11-8-21-13-16-31(17-14-22(21)19-24)15-4-18-34-26-29-28-25(30(26)2)12-7-20-5-9-23(27)10-6-20/h5-12,19H,3-4,13-18H2,1-2H3.

What are the key properties of 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?

7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 514.69 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethylsulfonyl-3-[3-[[5-[2-(4-fluorophenyl)ethenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 69181657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).