4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline

C13H13FN4S — CID 6409772

IUPAC4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4S/c1-9-12(16-13(19-2)18-17-9)7-8-15-11-5-3-10(14)4-6-11/h3-8,15H,1-2H3/b8-7+
InChIKeyQEYQECQAZMIWSQ-BQYQJAHWSA-N
MW276.34 g/mol
LogP3.12
Rot. Bonds4

About 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline

4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (PubChem CID 6409772) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
PubChem CID6409772
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN4S/c1-9-12(16-13(19-2)18-17-9)7-8-15-11-5-3-10(14)4-6-11/h3-8,15H,1-2H3/b8-7+
InChIKeyQEYQECQAZMIWSQ-BQYQJAHWSA-N
XLogP3.12
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Diethyl-[1,2,4]triazin-3-ylsulfanyl)-N-phenyl-acetamide
CID 652194
N-(4-fluorophenyl)-N-{2-[6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-yl]vinyl}amine
CID 6413405
1-[3-(Methylsulfanyl)-1,2,4-triazin-5-yl]ethanone phenylhydrazone
CID 9731748
N-(4-chlorophenyl)-N-{2-[6-methyl-3-(methylsulfanyl)-1,2,4-triazin-5-yl]vinyl}amine
CID 6409764
2,4-Difluoro-N-(2-(6-methyl-3-(methylsulfanyl)-1,2,4-triazin-5-yl)vinyl)aniline
CID 6409768
N-{2-[6-methyl-3-(methylsulfanyl)-1,2,4-triazin-5-yl]vinyl}-N-(4-methylphenyl)amine
CID 6409773
N-(2-(3-(allylsulfanyl)-6-methyl-1,2,4-triazin-5-yl)vinyl)-4-chloroaniline
CID 6418733
1-[3-(Methylsulfanyl)-1,2,4-triazin-5-yl]-1-propanone phenylhydrazone
CID 9614487
2-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 6411326
N-(2-(3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-yl)vinyl)-4-fluoroaniline
CID 6404716
N-(2-(6-Methyl-3-(methylsulfanyl)-1,2,4-triazin-5-yl)vinyl)-3,5-bis(trifluoromethyl)aniline
CID 6409769
N-(2-(3-(Allylsulfanyl)-6-methyl-1,2,4-triazin-5-yl)vinyl)-3-(trifluoromethyl)aniline
CID 6413065

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The IUPAC name of 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (CID 6409772) is 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The canonical SMILES for 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is CSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The InChIKey is QEYQECQAZMIWSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-9-12(16-13(19-2)18-17-9)7-8-15-11-5-3-10(14)4-6-11/h3-8,15H,1-2H3/b8-7+.
What are the key properties of 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline has a molecular weight of 276.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is sourced from PubChem (CID 6409772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).