[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate

C24H24ClN4O4S+ — CID 136940099

About [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate

[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate (PubChem CID 136940099) has the molecular formula C24H24ClN4O4S+ and a molecular weight of 500.00 g/mol. Its IUPAC name is [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate.

Molecular Properties

• Compound Name: [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate
• PubChem CID: 136940099
• Molecular Formula: C24H24ClN4O4S+
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.12
• IUPAC Name: [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate
• SMILES: CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cccc(OC(C)=O)c1Cl
• InChI: InChI=1S/C24H23ClN4O4S/c1-4-5-13-34-24-26-22(32)21-16-9-6-7-11-18(16)28(14(2)30)23(29(21)27-24)17-10-8-12-19(20(17)25)33-15(3)31/h6-12,23H,4-5,13H2,1-3H3/p+1
• InChIKey: FTWHFSGWSRNOAI-UHFFFAOYSA-O
• XLogP: 4.11
• TPSA: 96.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate?

The IUPAC name of [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate (CID 136940099) is [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate.

What is the SMILES notation for [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate?

The canonical SMILES for [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1cccc(OC(C)=O)c1Cl.

What is the InChIKey of [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate?

The InChIKey is FTWHFSGWSRNOAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClN4O4S/c1-4-5-13-34-24-26-22(32)21-16-9-6-7-11-18(16)28(14(2)30)23(29(21)27-24)17-10-8-12-19(20(17)25)33-15(3)31/h6-12,23H,4-5,13H2,1-3H3/p+1.

What are the key properties of [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate?

[3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate has a molecular weight of 500.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-acetyl-3-butylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl)-2-chlorophenyl] acetate is sourced from PubChem (CID 136940099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).