(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide

C23H24ClN5O3S — CID 136777193

IUPAC(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide
SMILESCC[C@@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H24ClN5O3S/c1-5-18(21(31)26-17-9-7-6-8-16(17)24)33-23-27-22(32)20(28-29-23)15-11-12(2)10-13(3)19(15)25-14(4)30/h6-11,18H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t18-/m1/s1
InChIKeyGMXLMNCJYWZMGA-GOSISDBHSA-N
MW486.00 g/mol
LogP4.57
Rot. Bonds7

About (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide

(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide (PubChem CID 136777193) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide
PubChem CID136777193
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide
SMILESCC[C@@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H24ClN5O3S/c1-5-18(21(31)26-17-9-7-6-8-16(17)24)33-23-27-22(32)20(28-29-23)15-11-12(2)10-13(3)19(15)25-14(4)30/h6-11,18H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t18-/m1/s1
InChIKeyGMXLMNCJYWZMGA-GOSISDBHSA-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

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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
(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)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)butanamide
CID 136919212
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 136687636
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 136777182
(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
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 135969530
(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-(2,5-difluorophenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136829332

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide?
The IUPAC name of (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide (CID 136777193) is (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide.
What is the SMILES notation for (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide?
The canonical SMILES for (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide is CC[C@@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide?
The InChIKey is GMXLMNCJYWZMGA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-5-18(21(31)26-17-9-7-6-8-16(17)24)33-23-27-22(32)20(28-29-23)15-11-12(2)10-13(3)19(15)25-14(4)30/h6-11,18H,5H2,1-4H3,(H,25,30)(H,26,31)(H,27,29,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide?
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide 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 (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chlorophenyl)butanamide is sourced from PubChem (CID 136777193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).