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

C23H24ClN5O3S — CID 136829326

IUPAC(2S)-N-(3-chloro-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(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O
InChIInChI=1S/C23H24ClN5O3S/c1-5-19(30)25-18-10-9-12(2)11-15(18)20-22(32)27-23(29-28-20)33-14(4)21(31)26-17-8-6-7-16(24)13(17)3/h6-11,14H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t14-/m0/s1
InChIKeyQJGVGTWEYRZHFR-AWEZNQCLSA-N
MW486.00 g/mol
LogP4.57
Rot. Bonds7

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

(2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide (PubChem CID 136829326) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
PubChem CID136829326
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name(2S)-N-(3-chloro-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(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O
InChIInChI=1S/C23H24ClN5O3S/c1-5-19(30)25-18-10-9-12(2)11-15(18)20-22(32)27-23(29-28-20)33-14(4)21(31)26-17-8-6-7-16(24)13(17)3/h6-11,14H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t14-/m0/s1
InChIKeyQJGVGTWEYRZHFR-AWEZNQCLSA-N
XLogP4.57
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
(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
N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687702
(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
(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
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
(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-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969690

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The IUPAC name of (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) is (2S)-N-(3-chloro-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 (2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-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(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
The InChIKey is QJGVGTWEYRZHFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-5-19(30)25-18-10-9-12(2)11-15(18)20-22(32)27-23(29-28-20)33-14(4)21(31)26-17-8-6-7-16(24)13(17)3/h6-11,14H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide?
(2S)-N-(3-chloro-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 486.00 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-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 136829326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).