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

C22H23N5O3S — CID 136702343

IUPAC(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12-8-10-16(11-9-12)24-20(29)14(3)31-22-25-21(30)19(26-27-22)17-7-5-6-13(2)18(17)23-15(4)28/h5-11,14H,1-4H3,(H,23,28)(H,24,29)(H,25,27,30)/t14-/m1/s1
InChIKeyMQLBWWIUWCCGMP-CQSZACIVSA-N
MW437.53 g/mol
LogP3.53
Rot. Bonds6

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

(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 136702343) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID136702343
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12-8-10-16(11-9-12)24-20(29)14(3)31-22-25-21(30)19(26-27-22)17-7-5-6-13(2)18(17)23-15(4)28/h5-11,14H,1-4H3,(H,23,28)(H,24,29)(H,25,27,30)/t14-/m1/s1
InChIKeyMQLBWWIUWCCGMP-CQSZACIVSA-N
XLogP3.53
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.53
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-(3,4-dimethylphenyl)propanamide
CID 136777182
(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
N-(2,6-dimethylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687757
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135969819
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
N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969735
(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-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687701
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136919268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 136702343) is (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is MQLBWWIUWCCGMP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-8-10-16(11-9-12)24-20(29)14(3)31-22-25-21(30)19(26-27-22)17-7-5-6-13(2)18(17)23-15(4)28/h5-11,14H,1-4H3,(H,23,28)(H,24,29)(H,25,27,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 437.53 g/mol, XLogP of 3.53, 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-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 136702343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).