3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H24N4O2S — CID 6415037

About 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415037) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6415037
• Molecular Formula: C23H24N4O2S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.16
• IUPAC Name: 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)OC(/C=C/c1ccc(OC)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H24N4O2S/c1-3-4-15-30-23-25-22-21(26-27-23)18-7-5-6-8-19(18)24-20(29-22)14-11-16-9-12-17(28-2)13-10-16/h5-14,20,24H,3-4,15H2,1-2H3/b14-11+
• InChIKey: KERYUVDVTBCIQX-SDNWHVSQSA-N
• XLogP: 5.28
• TPSA: 69.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415037) is 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)OC(/C=C/c1ccc(OC)cc1)Nc1ccccc1-2.

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

The InChIKey is KERYUVDVTBCIQX-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-4-15-30-23-25-22-21(26-27-23)18-7-5-6-8-19(18)24-20(29-22)14-11-16-9-12-17(28-2)13-10-16/h5-14,20,24H,3-4,15H2,1-2H3/b14-11+.

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

3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 420.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butylsulfanyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).