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

C13H12F2N4S — CID 2769140

IUPAC2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(C=CNc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N4S/c1-8-11(17-13(20-2)19-18-8)5-6-16-12-4-3-9(14)7-10(12)15/h3-7,16H,1-2H3
InChIKeyTZOODIYSDLDWQK-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.26
Rot. Bonds4

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

2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (PubChem CID 2769140) has the molecular formula C13H12F2N4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
PubChem CID2769140
Molecular FormulaC13H12F2N4S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(C=CNc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N4S/c1-8-11(17-13(20-2)19-18-8)5-6-16-12-4-3-9(14)7-10(12)15/h3-7,16H,1-2H3
InChIKeyTZOODIYSDLDWQK-UHFFFAOYSA-N
XLogP3.26
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The IUPAC name of 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (CID 2769140) is 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The canonical SMILES for 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is CSc1nnc(C)c(C=CNc2ccc(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The InChIKey is TZOODIYSDLDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4S/c1-8-11(17-13(20-2)19-18-8)5-6-16-12-4-3-9(14)7-10(12)15/h3-7,16H,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline has a molecular weight of 294.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is sourced from PubChem (CID 2769140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).