N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C23H26N6O6S — CID 5167783

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

N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 5167783) has the molecular formula C23H26N6O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• PubChem CID: 5167783
• Molecular Formula: C23H26N6O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1C(CO)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H26N6O6S/c1-4-28-21(19(12-30)25-22(32)15-5-8-17(35-3)9-6-15)26-27-23(28)36-13-20(31)24-18-10-7-16(29(33)34)11-14(18)2/h5-11,19,30H,4,12-13H2,1-3H3,(H,24,31)(H,25,32)
• InChIKey: PAYFUFIRTVVEAN-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 161.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?

The IUPAC name of N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 5167783) is N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1C(CO)NC(=O)c1ccc(OC)cc1.

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

The InChIKey is PAYFUFIRTVVEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6S/c1-4-28-21(19(12-30)25-22(32)15-5-8-17(35-3)9-6-15)26-27-23(28)36-13-20(31)24-18-10-7-16(29(33)34)11-14(18)2/h5-11,19,30H,4,12-13H2,1-3H3,(H,24,31)(H,25,32).

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

N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 514.56 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 5167783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).