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

C16H13ClN4O2S — CID 7259450

IUPACN-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2cc(Cl)ccc2n1)NCc1ccccc1
InChIInChI=1S/C16H13ClN4O2S/c17-12-6-7-13-19-15(20-16(23)21(13)9-12)24-10-14(22)18-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,22)
InChIKeyAQKRWDQXGSNSGQ-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.15
Rot. Bonds5

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

N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7259450) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7259450
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC NameN-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)n2cc(Cl)ccc2n1)NCc1ccccc1
InChIInChI=1S/C16H13ClN4O2S/c17-12-6-7-13-19-15(20-16(23)21(13)9-12)24-10-14(22)18-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,22)
InChIKeyAQKRWDQXGSNSGQ-UHFFFAOYSA-N
XLogP2.15
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.15
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-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7259450) is N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is AQKRWDQXGSNSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-12-6-7-13-19-15(20-16(23)21(13)9-12)24-10-14(22)18-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,22).
What are the key properties of N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-benzyl-2-(7-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 360.83 g/mol, XLogP of 2.15, 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-chloro-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).