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

C21H14BrFN4O2S — CID 136940610

IUPAC6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(Br)o1
InChIInChI=1S/C21H14BrFN4O2S/c22-17-10-9-16(29-17)19-24-15-8-4-2-6-13(15)18-20(28)25-21(26-27(18)19)30-11-12-5-1-3-7-14(12)23/h1-10,19H,11H2,(H,25,26,28)
InChIKeyFSJMNCCYLSCFQY-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.26
Rot. Bonds3

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

6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940610) has the molecular formula C21H14BrFN4O2S and a molecular weight of 485.34 g/mol. Its IUPAC name is 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940610
Molecular FormulaC21H14BrFN4O2S
Molecular Weight485.34 g/mol
Exact Mass484.00
IUPAC Name6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(Br)o1
InChIInChI=1S/C21H14BrFN4O2S/c22-17-10-9-16(29-17)19-24-15-8-4-2-6-13(15)18-20(28)25-21(26-27(18)19)30-11-12-5-1-3-7-14(12)23/h1-10,19H,11H2,(H,25,26,28)
InChIKeyFSJMNCCYLSCFQY-UHFFFAOYSA-N
XLogP3.26
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940610) is 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC2c1ccc(Br)o1.
What is the InChIKey of 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FSJMNCCYLSCFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2S/c22-17-10-9-16(29-17)19-24-15-8-4-2-6-13(15)18-20(28)25-21(26-27(18)19)30-11-12-5-1-3-7-14(12)23/h1-10,19H,11H2,(H,25,26,28).
What are the key properties of 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 485.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromofuran-2-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).