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

C20H22N4O2S — CID 7256718

IUPACN-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-4-5-15-7-9-16(10-8-15)21-18(25)13-27-19-22-17-11-6-14(2)12-24(17)20(26)23-19/h6-12H,3-5,13H2,1-2H3,(H,21,25)
InChIKeyGIPHJTYLTDXVLG-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.47
Rot. Bonds7

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

N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (PubChem CID 7256718) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
PubChem CID7256718
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-4-5-15-7-9-16(10-8-15)21-18(25)13-27-19-22-17-11-6-14(2)12-24(17)20(26)23-19/h6-12H,3-5,13H2,1-2H3,(H,21,25)
InChIKeyGIPHJTYLTDXVLG-UHFFFAOYSA-N
XLogP3.47
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide (CID 7256718) is N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is CCCCc1ccc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
The InChIKey is GIPHJTYLTDXVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-4-5-15-7-9-16(10-8-15)21-18(25)13-27-19-22-17-11-6-14(2)12-24(17)20(26)23-19/h6-12H,3-5,13H2,1-2H3,(H,21,25).
What are the key properties of N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide?
N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide has a molecular weight of 382.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7256718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).