dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C16H16N4O6S — CID 135667329

IUPACdimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O6S/c1-8-13(22)18-16(20-19-8)27-7-12(21)17-11-6-9(14(23)25-2)4-5-10(11)15(24)26-3/h4-6H,7H2,1-3H3,(H,17,21)(H,18,20,22)
InChIKeyJTKUAMYTPFMQJZ-UHFFFAOYSA-N
MW392.39 g/mol
LogP0.78
Rot. Bonds6

About dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 135667329) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID135667329
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Namedimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O6S/c1-8-13(22)18-16(20-19-8)27-7-12(21)17-11-6-9(14(23)25-2)4-5-10(11)15(24)26-3/h4-6H,7H2,1-3H3,(H,17,21)(H,18,20,22)
InChIKeyJTKUAMYTPFMQJZ-UHFFFAOYSA-N
XLogP0.78
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437935
dimethyl 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 7456509
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669
dimethyl 2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19644234
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 135764148
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
N-[4-(dimethylamino)phenyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427780
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135870189

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 135667329) is dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c1.
What is the InChIKey of dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is JTKUAMYTPFMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-8-13(22)18-16(20-19-8)27-7-12(21)17-11-6-9(14(23)25-2)4-5-10(11)15(24)26-3/h4-6H,7H2,1-3H3,(H,17,21)(H,18,20,22).
What are the key properties of dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 392.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 135667329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).