10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H25BrN4O2S — CID 136939311

About 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939311) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136939311
• Molecular Formula: C23H25BrN4O2S
• Molecular Weight: 501.45 g/mol
• Exact Mass: 500.09
• IUPAC Name: 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccccc2OCCC)C(=O)N1
• InChI: InChI=1S/C23H25BrN4O2S/c1-3-5-13-31-23-26-22(29)20-17-14-15(24)10-11-18(17)25-21(28(20)27-23)16-8-6-7-9-19(16)30-12-4-2/h6-11,14,21H,3-5,12-13H2,1-2H3,(H,26,27,29)
• InChIKey: LQBYHCQDOXJGTN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	3.91
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-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939311) is 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccccc2OCCC)C(=O)N1.

What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is LQBYHCQDOXJGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-3-5-13-31-23-26-22(29)20-17-14-15(24)10-11-18(17)25-21(28(20)27-23)16-8-6-7-9-19(16)30-12-4-2/h6-11,14,21H,3-5,12-13H2,1-2H3,(H,26,27,29).

What are the key properties of 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 501.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-3-butylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).