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

C25H29N5O3S — CID 136777264

IUPAC(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SC(CC)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O
InChIInChI=1S/C25H29N5O3S/c1-6-19(23(32)27-21-15(4)12-14(3)13-16(21)5)34-25-28-24(33)22(29-30-25)17-10-8-9-11-18(17)26-20(31)7-2/h8-13,19H,6-7H2,1-5H3,(H,26,31)(H,27,32)(H,28,30,33)
InChIKeyUSCCSDNRROWFLD-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.62
Rot. Bonds8

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

(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 136777264) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 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)butanamide.

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)butanamide
PubChem CID136777264
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SC(CC)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O
InChIInChI=1S/C25H29N5O3S/c1-6-19(23(32)27-21-15(4)12-14(3)13-16(21)5)34-25-28-24(33)22(29-30-25)17-10-8-9-11-18(17)26-20(31)7-2/h8-13,19H,6-7H2,1-5H3,(H,26,31)(H,27,32)(H,28,30,33)
InChIKeyUSCCSDNRROWFLD-UHFFFAOYSA-N
XLogP4.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)propanamide
CID 136919268
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244
(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919278
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide
CID 136777193
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 136687636
(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-(4-ethoxyphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 135969659
N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)butanamide
CID 136919212
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

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)butanamide?
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)butanamide (CID 136777264) is (2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide.
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)butanamide?
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)butanamide is CCC(=O)Nc1ccccc1-c1nnc(SC(CC)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)butanamide?
The InChIKey is USCCSDNRROWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-6-19(23(32)27-21-15(4)12-14(3)13-16(21)5)34-25-28-24(33)22(29-30-25)17-10-8-9-11-18(17)26-20(31)7-2/h8-13,19H,6-7H2,1-5H3,(H,26,31)(H,27,32)(H,28,30,33).
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)butanamide?
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 479.61 g/mol, XLogP of 4.62, 8 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)butanamide is sourced from PubChem (CID 136777264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).