N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H16N4O2S — CID 7256652

IUPACN-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-5-7-13(8-6-12)10-18-15(22)11-24-16-19-14-4-2-3-9-21(14)17(23)20-16/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyKNVSLAPQHDYJSO-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.81
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7256652) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7256652
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n3ccccc3n2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-5-7-13(8-6-12)10-18-15(22)11-24-16-19-14-4-2-3-9-21(14)17(23)20-16/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyKNVSLAPQHDYJSO-UHFFFAOYSA-N
XLogP1.81
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7256652) is N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2nc(=O)n3ccccc3n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is KNVSLAPQHDYJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-5-7-13(8-6-12)10-18-15(22)11-24-16-19-14-4-2-3-9-21(14)17(23)20-16/h2-9H,10-11H2,1H3,(H,18,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 340.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7256652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).