N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline

C20H20N4OS — CID 6610420

IUPACN-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline
SMILESCOc1ccc(NC=Cc2nc(SCc3ccccc3)nnc2C)cc1
InChIInChI=1S/C20H20N4OS/c1-15-19(12-13-21-17-8-10-18(25-2)11-9-17)22-20(24-23-15)26-14-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3
InChIKeyQSMDGFBTFJFFLY-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline

N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline (PubChem CID 6610420) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline
PubChem CID6610420
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC NameN-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline
SMILESCOc1ccc(NC=Cc2nc(SCc3ccccc3)nnc2C)cc1
InChIInChI=1S/C20H20N4OS/c1-15-19(12-13-21-17-8-10-18(25-2)11-9-17)22-20(24-23-15)26-14-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3
InChIKeyQSMDGFBTFJFFLY-UHFFFAOYSA-N
XLogP4.56
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline?
The IUPAC name of N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline (CID 6610420) is N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline.
What is the SMILES notation for N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline?
The canonical SMILES for N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline is COc1ccc(NC=Cc2nc(SCc3ccccc3)nnc2C)cc1.
What is the InChIKey of N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline?
The InChIKey is QSMDGFBTFJFFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-15-19(12-13-21-17-8-10-18(25-2)11-9-17)22-20(24-23-15)26-14-16-6-4-3-5-7-16/h3-13,21H,14H2,1-2H3.
What are the key properties of N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline?
N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline has a molecular weight of 364.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-yl)ethenyl]-4-methoxyaniline is sourced from PubChem (CID 6610420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).