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

C24H27N5O3S — CID 136919278

IUPAC(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SC(CC)C(=O)Nc2cccc(CC)c2)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-4-15-10-9-11-16(14-15)25-22(31)19(5-2)33-24-27-23(32)21(28-29-24)17-12-7-8-13-18(17)26-20(30)6-3/h7-14,19H,4-6H2,1-3H3,(H,25,31)(H,26,30)(H,27,29,32)
InChIKeyLBNSOYUOAIXWBO-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.25
Rot. Bonds9

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

(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide (PubChem CID 136919278) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
PubChem CID136919278
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccccc1-c1nnc(SC(CC)C(=O)Nc2cccc(CC)c2)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-4-15-10-9-11-16(14-15)25-22(31)19(5-2)33-24-27-23(32)21(28-29-24)17-12-7-8-13-18(17)26-20(30)6-3/h7-14,19H,4-6H2,1-3H3,(H,25,31)(H,26,30)(H,27,29,32)
InChIKeyLBNSOYUOAIXWBO-UHFFFAOYSA-N
XLogP4.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
(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-(4-ethoxyphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 135969659
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
(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-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)butanamide
CID 136919212
(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-(3-ethylphenyl)-2-[2-oxo-3-[2-(propanoylamino)phenyl]quinoxalin-1-yl]butanamide
CID 46266247
N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The IUPAC name of (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide (CID 136919278) is (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide is CCC(=O)Nc1ccccc1-c1nnc(SC(CC)C(=O)Nc2cccc(CC)c2)[nH]c1=O.
What is the InChIKey of (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
The InChIKey is LBNSOYUOAIXWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-4-15-10-9-11-16(14-15)25-22(31)19(5-2)33-24-27-23(32)21(28-29-24)17-12-7-8-13-18(17)26-20(30)6-3/h7-14,19H,4-6H2,1-3H3,(H,25,31)(H,26,30)(H,27,29,32).
What are the key properties of (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide?
(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide has a molecular weight of 465.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 136919278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).