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

C24H27N5O3S — CID 136919268

IUPAC(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-6-19(30)25-18-10-8-7-9-17(18)21-23(32)27-24(29-28-21)33-16(5)22(31)26-20-14(3)11-13(2)12-15(20)4/h7-12,16H,6H2,1-5H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/m0/s1
InChIKeyCQWOGCBPHZHJRG-INIZCTEOSA-N
MW465.58 g/mol
LogP4.22
Rot. Bonds7

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

(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 136919268) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID136919268
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-6-19(30)25-18-10-8-7-9-17(18)21-23(32)27-24(29-28-21)33-16(5)22(31)26-20-14(3)11-13(2)12-15(20)4/h7-12,16H,6H2,1-5H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/m0/s1
InChIKeyCQWOGCBPHZHJRG-INIZCTEOSA-N
XLogP4.22
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
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)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136777186
(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
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
(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-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969735
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
N-(2,6-dimethylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687757
(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 136919268) is (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O.
What is the InChIKey of (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is CQWOGCBPHZHJRG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-6-19(30)25-18-10-8-7-9-17(18)21-23(32)27-24(29-28-21)33-16(5)22(31)26-20-14(3)11-13(2)12-15(20)4/h7-12,16H,6H2,1-5H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 465.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 136919268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).