4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

C21H21ClN4O3S — CID 6406026

About 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol

4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol (PubChem CID 6406026) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
• PubChem CID: 6406026
• Molecular Formula: C21H21ClN4O3S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.10
• IUPAC Name: 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
• SMILES: CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2
• InChI: InChI=1S/C21H21ClN4O3S/c1-3-4-9-30-21-24-20-17(25-26-21)13-7-5-6-8-15(13)23-19(29-20)12-10-14(22)18(27)16(11-12)28-2/h5-8,10-11,19,23,27H,3-4,9H2,1-2H3/t19-/m0/s1
• InChIKey: QFNYEOQLUGYYSF-IBGZPJMESA-N
• XLogP: 5.30
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol?

The IUPAC name of 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol (CID 6406026) is 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol.

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

The canonical SMILES for 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol is CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2.

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

The InChIKey is QFNYEOQLUGYYSF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-3-4-9-30-21-24-20-17(25-26-21)13-7-5-6-8-15(13)23-19(29-20)12-10-14(22)18(27)16(11-12)28-2/h5-8,10-11,19,23,27H,3-4,9H2,1-2H3/t19-/m0/s1.

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

4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol has a molecular weight of 444.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 6406026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).