6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

C11H13FN4OS — CID 171356633

IUPAC6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCNc1ccc(F)cc1C1=NNC(SC)NC1=O
InChIInChI=1S/C11H13FN4OS/c1-13-8-4-3-6(12)5-7(8)9-10(17)14-11(18-2)16-15-9/h3-5,11,13,16H,1-2H3,(H,14,17)
InChIKeyJJPKMVJCIKOIHB-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.94
Rot. Bonds3

About 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one

6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (PubChem CID 171356633) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
PubChem CID171356633
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
SMILESCNc1ccc(F)cc1C1=NNC(SC)NC1=O
InChIInChI=1S/C11H13FN4OS/c1-13-8-4-3-6(12)5-7(8)9-10(17)14-11(18-2)16-15-9/h3-5,11,13,16H,1-2H3,(H,14,17)
InChIKeyJJPKMVJCIKOIHB-UHFFFAOYSA-N
XLogP0.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one with MolForge

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Related Compounds

N-[2-(2,4-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)phenyl]-2,2,2-trifluoroacetamide
CID 360750
6-(2-Aminophenyl)-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 713886
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 3000331
6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171347228
4-fluoro-N-[4-fluoro-2-(3-methylsulfanyl-5-oxo-3,4-dihydro-2H-1,2,4-triazin-6-yl)phenyl]benzamide
CID 171356702
6-(2-amino-5-fluorophenyl)-3-(4-fluoroanilino)-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171357876
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155812976
N-[2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)phenyl]acetamide
CID 155805008
6-[2-(benzylamino)phenyl]-2H-1,2,4-triazine-3,5-dione
CID 4583812
1-(Propylcarbamoylamino)indazol-1-ium-1,3-dicarboxamide
CID 69443402
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one (CID 171356633) is 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is CNc1ccc(F)cc1C1=NNC(SC)NC1=O.
What is the InChIKey of 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
The InChIKey is JJPKMVJCIKOIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-13-8-4-3-6(12)5-7(8)9-10(17)14-11(18-2)16-15-9/h3-5,11,13,16H,1-2H3,(H,14,17).
What are the key properties of 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one?
6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one has a molecular weight of 268.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 171356633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).