10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H21BrN4OS — CID 15991216

About 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 15991216) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 15991216
• Molecular Formula: C17H21BrN4OS
• Molecular Weight: 409.35 g/mol
• Exact Mass: 408.06
• IUPAC Name: 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCCSc1nnc2c(n1)OC(C)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C17H21BrN4OS/c1-3-4-5-6-9-24-17-20-16-15(21-22-17)13-10-12(18)7-8-14(13)19-11(2)23-16/h7-8,10-11,19H,3-6,9H2,1-2H3
• InChIKey: SRHOZHWKBVTPRW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.35
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 15991216) is 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)OC(C)Nc1ccc(Br)cc1-2.

What is the InChIKey of 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is SRHOZHWKBVTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-3-4-5-6-9-24-17-20-16-15(21-22-17)13-10-12(18)7-8-14(13)19-11(2)23-16/h7-8,10-11,19H,3-6,9H2,1-2H3.

What are the key properties of 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 409.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 15991216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).