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

C13H13ClN4S — CID 6409764

IUPAC4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4S/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+
InChIKeyMNOJIDQPSDODIX-BQYQJAHWSA-N
MW292.80 g/mol
LogP3.64
Rot. Bonds4

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

4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (PubChem CID 6409764) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
PubChem CID6409764
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4S/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+
InChIKeyMNOJIDQPSDODIX-BQYQJAHWSA-N
XLogP3.64
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The IUPAC name of 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (CID 6409764) is 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The canonical SMILES for 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is CSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The InChIKey is MNOJIDQPSDODIX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13ClN4S/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-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline has a molecular weight of 292.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is sourced from PubChem (CID 6409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).