N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

C28H28N6O5S — CID 44912877

About N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide

N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 44912877) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 44912877
• Molecular Formula: C28H28N6O5S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2SCC(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C28H28N6O5S/c1-4-39-23-12-10-22(11-13-23)33-25(16-29-27(36)20-9-8-19(3)24(15-20)34(37)38)31-32-28(33)40-17-26(35)30-21-7-5-6-18(2)14-21/h5-15H,4,16-17H2,1-3H3,(H,29,36)(H,30,35)
• InChIKey: QIKYMQPVKCMXPU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.85
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 N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 44912877) is N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(-n2c(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2SCC(=O)Nc2cccc(C)c2)cc1.

What is the InChIKey of N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

The InChIKey is QIKYMQPVKCMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5S/c1-4-39-23-12-10-22(11-13-23)33-25(16-29-27(36)20-9-8-19(3)24(15-20)34(37)38)31-32-28(33)40-17-26(35)30-21-7-5-6-18(2)14-21/h5-15H,4,16-17H2,1-3H3,(H,29,36)(H,30,35).

What are the key properties of N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide?

N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 560.64 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 44912877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).