2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C24H23N5O2S — CID 92868365

About 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92868365) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• PubChem CID: 92868365
• Molecular Formula: C24H23N5O2S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C#N)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C24H23N5O2S/c1-3-5-14-32-24-26-22-21(27-28-24)18-12-8-9-13-19(18)29(20(30)4-2)23(31-22)17-11-7-6-10-16(17)15-25/h6-13,23H,3-5,14H2,1-2H3/t23-/m0/s1
• InChIKey: HNKVCEJYWCIEKT-QHCPKHFHSA-N
• XLogP: 5.14
• TPSA: 92.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	5.14
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 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The IUPAC name of 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92868365) is 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

What is the SMILES notation for 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The canonical SMILES for 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C#N)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The InChIKey is HNKVCEJYWCIEKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-3-5-14-32-24-26-22-21(27-28-24)18-12-8-9-13-19(18)29(20(30)4-2)23(31-22)17-11-7-6-10-16(17)15-25/h6-13,23H,3-5,14H2,1-2H3/t23-/m0/s1.

What are the key properties of 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 445.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-3-butylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92868365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).