3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H24N4OS — CID 6797318

About 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6797318) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6797318
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)OC(C(C)=Cc1ccccc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4OS/c1-3-4-14-29-23-25-22-20(26-27-23)18-12-8-9-13-19(18)24-21(28-22)16(2)15-17-10-6-5-7-11-17/h5-13,15,21,24H,3-4,14H2,1-2H3
• InChIKey: HMSIJAXPVPQLLF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6797318) is 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(C(C)=Cc1ccccc1)Nc1ccccc1-2.

What is the InChIKey of 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is HMSIJAXPVPQLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-4-14-29-23-25-22-20(26-27-23)18-12-8-9-13-19(18)24-21(28-22)16(2)15-17-10-6-5-7-11-17/h5-13,15,21,24H,3-4,14H2,1-2H3.

What are the key properties of 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 404.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butylsulfanyl-6-(1-phenylprop-1-en-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).