[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate

C24H17BrN4O3S — CID 136940631

IUPAC[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(OC(=O)c3ccc(Br)cc3)cc2)C(=O)N1
InChIInChI=1S/C24H17BrN4O3S/c1-33-24-27-22(30)20-18-4-2-3-5-19(18)26-21(29(20)28-24)14-8-12-17(13-9-14)32-23(31)15-6-10-16(25)11-7-15/h2-13,21H,1H3,(H,27,28,30)
InChIKeyIGCJPZVMAXZEMI-UHFFFAOYSA-N
MW521.40 g/mol
LogP3.17
Rot. Bonds3

About [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate

[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate (PubChem CID 136940631) has the molecular formula C24H17BrN4O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate
PubChem CID136940631
Molecular FormulaC24H17BrN4O3S
Molecular Weight521.40 g/mol
Exact Mass520.02
IUPAC Name[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(OC(=O)c3ccc(Br)cc3)cc2)C(=O)N1
InChIInChI=1S/C24H17BrN4O3S/c1-33-24-27-22(30)20-18-4-2-3-5-19(18)26-21(29(20)28-24)14-8-12-17(13-9-14)32-23(31)15-6-10-16(25)11-7-15/h2-13,21H,1H3,(H,27,28,30)
InChIKeyIGCJPZVMAXZEMI-UHFFFAOYSA-N
XLogP3.17
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate?
The IUPAC name of [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate (CID 136940631) is [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate?
The canonical SMILES for [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate is CSC1=NN2C(=c3ccccc3=NC2c2ccc(OC(=O)c3ccc(Br)cc3)cc2)C(=O)N1.
What is the InChIKey of [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate?
The InChIKey is IGCJPZVMAXZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O3S/c1-33-24-27-22(30)20-18-4-2-3-5-19(18)26-21(29(20)28-24)14-8-12-17(13-9-14)32-23(31)15-6-10-16(25)11-7-15/h2-13,21H,1H3,(H,27,28,30).
What are the key properties of [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate?
[4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate has a molecular weight of 521.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 136940631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).