4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C12H11BrFN3OS — CID 58328530

IUPAC4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1Cc1cc(F)ccc1Br
InChIInChI=1S/C12H11BrFN3OS/c1-7-11(18)17(12(19-2)16-15-7)6-8-5-9(14)3-4-10(8)13/h3-5H,6H2,1-2H3
InChIKeyFVFNGDYJCBHSIS-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.62
Rot. Bonds3

About 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 58328530) has the molecular formula C12H11BrFN3OS and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID58328530
Molecular FormulaC12H11BrFN3OS
Molecular Weight344.21 g/mol
Exact Mass342.98
IUPAC Name4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1Cc1cc(F)ccc1Br
InChIInChI=1S/C12H11BrFN3OS/c1-7-11(18)17(12(19-2)16-15-7)6-8-5-9(14)3-4-10(8)13/h3-5H,6H2,1-2H3
InChIKeyFVFNGDYJCBHSIS-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-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 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 58328530) is 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1Cc1cc(F)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is FVFNGDYJCBHSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3OS/c1-7-11(18)17(12(19-2)16-15-7)6-8-5-9(14)3-4-10(8)13/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 344.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 58328530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).