N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

C17H16N4O2S — CID 7259015

IUPACN-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)NCc3ccccc3)nc(=O)n2c1
InChIInChI=1S/C17H16N4O2S/c1-12-7-8-14-19-16(20-17(23)21(14)10-12)24-11-15(22)18-9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,18,22)
InChIKeyCWQZYQAXYCSQKG-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.81
Rot. Bonds5

About N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide

N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259015) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259015
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCc1ccc2nc(SCC(=O)NCc3ccccc3)nc(=O)n2c1
InChIInChI=1S/C17H16N4O2S/c1-12-7-8-14-19-16(20-17(23)21(14)10-12)24-11-15(22)18-9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,18,22)
InChIKeyCWQZYQAXYCSQKG-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-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259015) is N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is Cc1ccc2nc(SCC(=O)NCc3ccccc3)nc(=O)n2c1.
What is the InChIKey of N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is CWQZYQAXYCSQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-7-8-14-19-16(20-17(23)21(14)10-12)24-11-15(22)18-9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,18,22).
What are the key properties of N-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-benzyl-2-(7-methyl-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-benzyl-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).