N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

C23H25N5OS — CID 7348926

About N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (PubChem CID 7348926) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
• PubChem CID: 7348926
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
• SMILES: C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H25N5OS/c1-4-15-30-23-25-22-20(26-27-23)18-9-7-8-10-19(18)24-21(29-22)16-11-13-17(14-12-16)28(5-2)6-3/h4,7-14,21,24H,1,5-6,15H2,2-3H3/t21-/m0/s1
• InChIKey: HTKSRNDXUAVFNH-NRFANRHFSA-N
• XLogP: 5.17
• TPSA: 63.17 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	419.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The IUPAC name of N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (CID 7348926) is N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.

What is the SMILES notation for N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The canonical SMILES for N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(CC)CC)cc1)Nc1ccccc1-2.

What is the InChIKey of N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The InChIKey is HTKSRNDXUAVFNH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-4-15-30-23-25-22-20(26-27-23)18-9-7-8-10-19(18)24-21(29-22)16-11-13-17(14-12-16)28(5-2)6-3/h4,7-14,21,24H,1,5-6,15H2,2-3H3/t21-/m0/s1.

What are the key properties of N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline has a molecular weight of 419.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is sourced from PubChem (CID 7348926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).