3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide

C19H19N5O4S — CID 135859676

IUPAC3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N5O4S/c1-29(27,28)15-7-5-13(6-8-15)18-22-19(26)16(23-24-18)9-10-17(25)21-12-14-4-2-3-11-20-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyQQRSLYGNNNDVPM-UHFFFAOYSA-N
MW413.46 g/mol
LogP0.88
Rot. Bonds7

About 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide

3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 135859676) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID135859676
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N5O4S/c1-29(27,28)15-7-5-13(6-8-15)18-22-19(26)16(23-24-18)9-10-17(25)21-12-14-4-2-3-11-20-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyQQRSLYGNNNDVPM-UHFFFAOYSA-N
XLogP0.88
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868385
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 135868790
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
2-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 92648857
N-benzyl-3-(5-oxo-3-thiophen-2-yl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872298
3-(3-methyl-2-oxo-1H-quinolin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 110389980
2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 17309406
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 136836820
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859136

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 135859676) is 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is CS(=O)(=O)c1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is QQRSLYGNNNDVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-29(27,28)15-7-5-13(6-8-15)18-22-19(26)16(23-24-18)9-10-17(25)21-12-14-4-2-3-11-20-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?
3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 413.46 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 135859676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).