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

C11H11FN4OS — CID 96708239

IUPAC4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(F)cc2)c(=O)n1N
InChIInChI=1S/C11H11FN4OS/c1-18-11-15-14-9(10(17)16(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3
InChIKeyOUHHLURIJSVKGF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.80
Rot. Bonds3

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

4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 96708239) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID96708239
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccc(F)cc2)c(=O)n1N
InChIInChI=1S/C11H11FN4OS/c1-18-11-15-14-9(10(17)16(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3
InChIKeyOUHHLURIJSVKGF-UHFFFAOYSA-N
XLogP0.80
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Metamitron
CID 38854
4-Amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
CID 7196680
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
4-amino-3-(cinnamylthio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7196621
3-benzyl-7-(methylthio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2825642
6-Benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135479640
3,4-Diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one
CID 4962893
4-Amino-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 7196701
7-Methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 45106417
3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione
CID 45145179
3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione
CID 139235643
4-amino-3-((3-fluorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7196682

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 96708239) is 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(Cc2ccc(F)cc2)c(=O)n1N.
What is the InChIKey of 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is OUHHLURIJSVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-18-11-15-14-9(10(17)16(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3.
What are the key properties of 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one?
4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 266.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 96708239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).