N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide

C23H25N5O3S — CID 135969666

IUPACN-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(SC(C)C(=O)Nc2ccccc2C)[nH]c1=O
InChIInChI=1S/C23H25N5O3S/c1-5-19(29)24-18-11-10-13(2)12-16(18)20-22(31)26-23(28-27-20)32-15(4)21(30)25-17-9-7-6-8-14(17)3/h6-12,15H,5H2,1-4H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyHZYKWMKOMBGBLB-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.92
Rot. Bonds7

About N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide

N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide (PubChem CID 135969666) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
PubChem CID135969666
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(SC(C)C(=O)Nc2ccccc2C)[nH]c1=O
InChIInChI=1S/C23H25N5O3S/c1-5-19(29)24-18-11-10-13(2)12-16(18)20-22(31)26-23(28-27-20)32-15(4)21(30)25-17-9-7-6-8-14(17)3/h6-12,15H,5H2,1-4H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyHZYKWMKOMBGBLB-UHFFFAOYSA-N
XLogP3.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829326
(2R)-N-(4-fluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829317
(2S)-N-(4-fluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 136829316
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136919268
N-[2-[3-[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777231
N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969735
(2R)-N-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136829332
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 136777264
N-[2-[3-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969885
N-[2-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969686
N-(4-ethoxyphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 135969659

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide (CID 135969666) is N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide is CCC(=O)Nc1ccc(C)cc1-c1nnc(SC(C)C(=O)Nc2ccccc2C)[nH]c1=O.
What is the InChIKey of N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The InChIKey is HZYKWMKOMBGBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-5-19(29)24-18-11-10-13(2)12-16(18)20-22(31)26-23(28-27-20)32-15(4)21(30)25-17-9-7-6-8-14(17)3/h6-12,15H,5H2,1-4H3,(H,24,29)(H,25,30)(H,26,28,31).
What are the key properties of N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide has a molecular weight of 451.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 135969666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).