1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C24H23F3N4O2S — CID 92868337

About 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868337) has the molecular formula C24H23F3N4O2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 92868337
• Molecular Formula: C24H23F3N4O2S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.15
• IUPAC Name: 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(F)(F)F)cc1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C24H23F3N4O2S/c1-3-5-14-34-23-28-21-20(29-30-23)17-8-6-7-9-18(17)31(19(32)4-2)22(33-21)15-10-12-16(13-11-15)24(25,26)27/h6-13,22H,3-5,14H2,1-2H3/t22-/m0/s1
• InChIKey: YFFPDHLLNKOAST-QFIPXVFZSA-N
• XLogP: 6.28
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
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 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868337) is 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

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

The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(F)(F)F)cc1)N(C(=O)CC)c1ccccc1-2.

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

The InChIKey is YFFPDHLLNKOAST-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F3N4O2S/c1-3-5-14-34-23-28-21-20(29-30-23)17-8-6-7-9-18(17)31(19(32)4-2)22(33-21)15-10-12-16(13-11-15)24(25,26)27/h6-13,22H,3-5,14H2,1-2H3/t22-/m0/s1.

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

1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 488.54 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-butylsulfanyl-6-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).