4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid

C21H19BrN4O3S — CID 2895210

About 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid

4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid (PubChem CID 2895210) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
• PubChem CID: 2895210
• Molecular Formula: C21H19BrN4O3S
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.04
• IUPAC Name: 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
• SMILES: CCCCSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C21H19BrN4O3S/c1-2-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28/h4-9,11,18,23H,2-3,10H2,1H3,(H,27,28)
• InChIKey: HVVFCWVHDHCVLN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid?

The IUPAC name of 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid (CID 2895210) is 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid.

What is the SMILES notation for 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid?

The canonical SMILES for 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid is CCCCSc1nnc2c(n1)OC(c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2.

What is the InChIKey of 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid?

The InChIKey is HVVFCWVHDHCVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-2-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28/h4-9,11,18,23H,2-3,10H2,1H3,(H,27,28).

What are the key properties of 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid?

4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid has a molecular weight of 487.38 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid is sourced from PubChem (CID 2895210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).