6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H23BrN4O3S — CID 136940905

IUPAC6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(OCC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O3S/c1-3-5-10-31-22-25-21(29)18-14-8-6-7-9-16(14)24-20(27(18)26-22)13-11-15(23)19(28)17(12-13)30-4-2/h6-9,11-12,20,28H,3-5,10H2,1-2H3,(H,25,26,29)
InChIKeyIXOBJDGEFVZSFV-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.23
Rot. Bonds6

About 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940905) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940905
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(OCC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O3S/c1-3-5-10-31-22-25-21(29)18-14-8-6-7-9-16(14)24-20(27(18)26-22)13-11-15(23)19(28)17(12-13)30-4-2/h6-9,11-12,20,28H,3-5,10H2,1-2H3,(H,25,26,29)
InChIKeyIXOBJDGEFVZSFV-UHFFFAOYSA-N
XLogP3.23
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940905) is 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(OCC)c2)C(=O)N1.
What is the InChIKey of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is IXOBJDGEFVZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-3-5-10-31-22-25-21(29)18-14-8-6-7-9-16(14)24-20(27(18)26-22)13-11-15(23)19(28)17(12-13)30-4-2/h6-9,11-12,20,28H,3-5,10H2,1-2H3,(H,25,26,29).
What are the key properties of 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 503.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).