2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C22H23N5O3S — CID 135969819

IUPAC2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12-7-5-8-13(2)18(12)24-17(29)11-31-22-25-21(30)20(26-27-22)16-10-6-9-14(3)19(16)23-15(4)28/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyIOBPXROAJAECFD-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.45
Rot. Bonds6

About 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 135969819) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID135969819
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12-7-5-8-13(2)18(12)24-17(29)11-31-22-25-21(30)20(26-27-22)16-10-6-9-14(3)19(16)23-15(4)28/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyIOBPXROAJAECFD-UHFFFAOYSA-N
XLogP3.45
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 135969791
N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 135969530
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135445799
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136702343
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
2-[[6-(4-hydroxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135777311
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 135969819) is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O.
What is the InChIKey of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is IOBPXROAJAECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-7-5-8-13(2)18(12)24-17(29)11-31-22-25-21(30)20(26-27-22)16-10-6-9-14(3)19(16)23-15(4)28/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)(H,25,27,30).
What are the key properties of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 437.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 135969819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).