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

C15H15ClN4S — CID 6418733

IUPAC4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESC=CCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H15ClN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h3-9,17H,1,10H2,2H3/b9-8+
InChIKeyXPIJVHKDHPOMEO-CMDGGOBGSA-N
MW318.83 g/mol
LogP4.19
Rot. Bonds6

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

4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (PubChem CID 6418733) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
PubChem CID6418733
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
SMILESC=CCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H15ClN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h3-9,17H,1,10H2,2H3/b9-8+
InChIKeyXPIJVHKDHPOMEO-CMDGGOBGSA-N
XLogP4.19
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401479
N-(4-fluorophenyl)-N-{2-[6-methyl-3-(methylsulfanyl)-1,2,4-triazin-5-yl]vinyl}amine
CID 6409772
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]-1-propanone (3-chlorophenyl)hydrazone
CID 9614688
1-[3-(Methylsulfanyl)-1,2,4-triazin-5-yl]-1-propanone (4-chlorophenyl)hydrazone
CID 9731752
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-(3-chlorophenyl)-2-[(5,6-diethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414947
N-(2-(3-((4-Chlorobenzyl)sulfanyl)-6-methyl-1,2,4-triazin-5-yl)vinyl)-4-fluoroaniline
CID 6404720
4-chloro-N-[(E)-1-(3-methylsulfanyl-1,2,4-triazin-5-yl)propylideneamino]aniline
CID 8184985
2,4-difluoro-N-[2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline
CID 2769140

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The IUPAC name of 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline (CID 6418733) is 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The canonical SMILES for 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is C=CCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
The InChIKey is XPIJVHKDHPOMEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h3-9,17H,1,10H2,2H3/b9-8+.
What are the key properties of 4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline?
4-chloro-N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline has a molecular weight of 318.83 g/mol, XLogP of 4.19, 6 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-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]aniline is sourced from PubChem (CID 6418733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).