(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

C24H28N6O5S — CID 126176203

About (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide

(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (PubChem CID 126176203) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
• PubChem CID: 126176203
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
• SMILES: CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1
• InChI: InChI=1S/C24H28N6O5S/c1-4-17-6-12-20(13-7-17)35-16(3)23(32)25-14-21-27-28-24(29(21)5-2)36-15-22(31)26-18-8-10-19(11-9-18)30(33)34/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,32)(H,26,31)/t16-/m0/s1
• InChIKey: SYJFPUXLKYMEMC-INIZCTEOSA-N
• XLogP: 3.58
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?

The IUPAC name of (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide (CID 126176203) is (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide.

What is the SMILES notation for (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?

The canonical SMILES for (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1.

What is the InChIKey of (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?

The InChIKey is SYJFPUXLKYMEMC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-4-17-6-12-20(13-7-17)35-16(3)23(32)25-14-21-27-28-24(29(21)5-2)36-15-22(31)26-18-8-10-19(11-9-18)30(33)34/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,32)(H,26,31)/t16-/m0/s1.

What are the key properties of (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide?

(2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide has a molecular weight of 512.59 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 126176203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).