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

C24H27N5O3S — CID 136777182

IUPAC(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
SMILESCC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-12-9-15(4)20(25-17(6)30)19(10-12)21-23(32)27-24(29-28-21)33-16(5)22(31)26-18-8-7-13(2)14(3)11-18/h7-11,16H,1-6H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/m1/s1
InChIKeyYKYMHDGZKWVKFY-MRXNPFEDSA-N
MW465.58 g/mol
LogP4.14
Rot. Bonds6

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

(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 136777182) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 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-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
PubChem CID136777182
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
SMILESCC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C24H27N5O3S/c1-12-9-15(4)20(25-17(6)30)19(10-12)21-23(32)27-24(29-28-21)33-16(5)22(31)26-18-8-7-13(2)14(3)11-18/h7-11,16H,1-6H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/m1/s1
InChIKeyYKYMHDGZKWVKFY-MRXNPFEDSA-N
XLogP4.14
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136702343
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136919268
(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-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 135969530
(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-[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777231
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969511
N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687558
N-(2,6-dimethylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687757

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-(3,4-dimethylphenyl)propanamide?
The IUPAC name of (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) is (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide.
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-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide is CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O.
What is the InChIKey of (2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is YKYMHDGZKWVKFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-12-9-15(4)20(25-17(6)30)19(10-12)21-23(32)27-24(29-28-21)33-16(5)22(31)26-18-8-7-13(2)14(3)11-18/h7-11,16H,1-6H3,(H,25,30)(H,26,31)(H,27,29,32)/t16-/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-(3,4-dimethylphenyl)propanamide?
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 465.58 g/mol, XLogP of 4.14, 6 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-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 136777182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).