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

C22H23ClN4O3S — CID 2895581

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

4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol (PubChem CID 2895581) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol.

Molecular Properties

• Compound Name: 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol
• PubChem CID: 2895581
• Molecular Formula: C22H23ClN4O3S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.12
• IUPAC Name: 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol
• SMILES: CCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2
• InChI: InChI=1S/C22H23ClN4O3S/c1-3-5-10-31-22-25-21-18(26-27-22)14-8-6-7-9-16(14)24-20(30-21)13-11-15(23)19(28)17(12-13)29-4-2/h6-9,11-12,20,24,28H,3-5,10H2,1-2H3
• InChIKey: LQAWPZUVVKNOLF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	5.69
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-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol?

The IUPAC name of 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol (CID 2895581) is 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol.

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

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

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

The InChIKey is LQAWPZUVVKNOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-3-5-10-31-22-25-21-18(26-27-22)14-8-6-7-9-16(14)24-20(30-21)13-11-15(23)19(28)17(12-13)29-4-2/h6-9,11-12,20,24,28H,3-5,10H2,1-2H3.

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

4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol has a molecular weight of 458.97 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol is sourced from PubChem (CID 2895581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).