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

C15H17FN4S — CID 6413405

IUPAC4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h4-9,17H,3,10H2,1-2H3/b9-8+
InChIKeyAKEBCIZZGFGLMC-CMDGGOBGSA-N
MW304.39 g/mol
LogP3.90
Rot. Bonds6

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

4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (PubChem CID 6413405) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
PubChem CID6413405
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H17FN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h4-9,17H,3,10H2,1-2H3/b9-8+
InChIKeyAKEBCIZZGFGLMC-CMDGGOBGSA-N
XLogP3.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The IUPAC name of 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (CID 6413405) is 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The canonical SMILES for 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is CCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The InChIKey is AKEBCIZZGFGLMC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h4-9,17H,3,10H2,1-2H3/b9-8+.
What are the key properties of 4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
4-fluoro-N-[(E)-2-(6-methyl-3-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline has a molecular weight of 304.39 g/mol, XLogP of 3.90, 6 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-propylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is sourced from PubChem (CID 6413405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).