(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H18Cl2N4OS — CID 26367984

About (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26367984) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 26367984
• Molecular Formula: C20H18Cl2N4OS
• Molecular Weight: 433.36 g/mol
• Exact Mass: 432.06
• IUPAC Name: (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2
• InChI: InChI=1S/C20H18Cl2N4OS/c1-2-3-11-28-20-24-19-17(25-26-20)12-7-4-5-10-15(12)23-18(27-19)13-8-6-9-14(21)16(13)22/h4-10,18,23H,2-3,11H2,1H3/t18-/m1/s1
• InChIKey: FRPCVZPVKMHOCH-GOSISDBHSA-N
• XLogP: 6.24
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	6.24
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 (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26367984) is (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2.

What is the InChIKey of (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is FRPCVZPVKMHOCH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-2-3-11-28-20-24-19-17(25-26-20)12-7-4-5-10-15(12)23-18(27-19)13-8-6-9-14(21)16(13)22/h4-10,18,23H,2-3,11H2,1H3/t18-/m1/s1.

What are the key properties of (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 433.36 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26367984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).