6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H14Br2N4O2S — CID 136938731

IUPAC6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1
InChIInChI=1S/C18H14Br2N4O2S/c1-2-27-18-22-17(26)14-10-5-3-4-6-13(10)21-16(24(14)23-18)9-7-11(19)15(25)12(20)8-9/h3-8,16,25H,2H2,1H3,(H,22,23,26)
InChIKeyOHOYGURLZAUAJQ-UHFFFAOYSA-N
MW510.21 g/mol
LogP2.81
Rot. Bonds2

About 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938731) has the molecular formula C18H14Br2N4O2S and a molecular weight of 510.21 g/mol. Its IUPAC name is 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938731
Molecular FormulaC18H14Br2N4O2S
Molecular Weight510.21 g/mol
Exact Mass507.92
IUPAC Name6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1
InChIInChI=1S/C18H14Br2N4O2S/c1-2-27-18-22-17(26)14-10-5-3-4-6-13(10)21-16(24(14)23-18)9-7-11(19)15(25)12(20)8-9/h3-8,16,25H,2H2,1H3,(H,22,23,26)
InChIKeyOHOYGURLZAUAJQ-UHFFFAOYSA-N
XLogP2.81
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-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-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938731) is 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(O)c(Br)c2)C(=O)N1.
What is the InChIKey of 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is OHOYGURLZAUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O2S/c1-2-27-18-22-17(26)14-10-5-3-4-6-13(10)21-16(24(14)23-18)9-7-11(19)15(25)12(20)8-9/h3-8,16,25H,2H2,1H3,(H,22,23,26).
What are the key properties of 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 510.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dibromo-4-hydroxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).