2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide

C23H27N5O2S — CID 17019173

IUPAC2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-4-28-20(14-21(29)25-19-13-9-8-10-16(19)2)26-27-23(28)31-15-22(30)24-17(3)18-11-6-5-7-12-18/h5-13,17H,4,14-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyLKNYWSANONXUQD-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide

2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 17019173) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID17019173
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-4-28-20(14-21(29)25-19-13-9-8-10-16(19)2)26-27-23(28)31-15-22(30)24-17(3)18-11-6-5-7-12-18/h5-13,17H,4,14-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyLKNYWSANONXUQD-UHFFFAOYSA-N
XLogP3.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 5186877
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126062933
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333447
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945367
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347730
N-(3,4-dichlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 126359760
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 40636395
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
N-(4-chlorophenyl)-2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3879846

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide (CID 17019173) is 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is LKNYWSANONXUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-4-28-20(14-21(29)25-19-13-9-8-10-16(19)2)26-27-23(28)31-15-22(30)24-17(3)18-11-6-5-7-12-18/h5-13,17H,4,14-15H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide?
2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 17019173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).