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

C16H14N4O2S — CID 7256647

IUPACN-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(17-10-12-6-2-1-3-7-12)11-23-15-18-13-8-4-5-9-20(13)16(22)19-15/h1-9H,10-11H2,(H,17,21)
InChIKeyRLPCKLRNRLZEFC-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.50
Rot. Bonds5

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

N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7256647) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7256647
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC NameN-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(17-10-12-6-2-1-3-7-12)11-23-15-18-13-8-4-5-9-20(13)16(22)19-15/h1-9H,10-11H2,(H,17,21)
InChIKeyRLPCKLRNRLZEFC-UHFFFAOYSA-N
XLogP1.50
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7256647) is N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is RLPCKLRNRLZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(17-10-12-6-2-1-3-7-12)11-23-15-18-13-8-4-5-9-20(13)16(22)19-15/h1-9H,10-11H2,(H,17,21).
What are the key properties of N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 326.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7256647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).