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

C23H16BrFN4O2S — CID 136939551

IUPAC6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(O)ccc1Br
InChIInChI=1S/C23H16BrFN4O2S/c24-17-10-9-14(30)11-16(17)21-26-19-8-4-2-6-15(19)20-22(31)27-23(28-29(20)21)32-12-13-5-1-3-7-18(13)25/h1-11,21,30H,12H2,(H,27,28,31)
InChIKeyGMNWPMTWEHZPSP-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.37
Rot. Bonds3

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

6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939551) has the molecular formula C23H16BrFN4O2S and a molecular weight of 511.38 g/mol. Its IUPAC name is 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939551
Molecular FormulaC23H16BrFN4O2S
Molecular Weight511.38 g/mol
Exact Mass510.02
IUPAC Name6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(O)ccc1Br
InChIInChI=1S/C23H16BrFN4O2S/c24-17-10-9-14(30)11-16(17)21-26-19-8-4-2-6-15(19)20-22(31)27-23(28-29(20)21)32-12-13-5-1-3-7-18(13)25/h1-11,21,30H,12H2,(H,27,28,31)
InChIKeyGMNWPMTWEHZPSP-UHFFFAOYSA-N
XLogP3.37
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939551) is 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1cc(O)ccc1Br.
What is the InChIKey of 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GMNWPMTWEHZPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O2S/c24-17-10-9-14(30)11-16(17)21-26-19-8-4-2-6-15(19)20-22(31)27-23(28-29(20)21)32-12-13-5-1-3-7-18(13)25/h1-11,21,30H,12H2,(H,27,28,31).
What are the key properties of 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 511.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-hydroxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).