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

C21H21IN6O4S — CID 126144205

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

N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (PubChem CID 126144205) has the molecular formula C21H21IN6O4S and a molecular weight of 580.41 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
• PubChem CID: 126144205
• Molecular Formula: C21H21IN6O4S
• Molecular Weight: 580.41 g/mol
• Exact Mass: 580.04
• IUPAC Name: N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
• SMILES: CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(I)cc1C
• InChI: InChI=1S/C21H21IN6O4S/c1-3-27-18(11-23-20(30)14-5-4-6-16(10-14)28(31)32)25-26-21(27)33-12-19(29)24-17-8-7-15(22)9-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,30)(H,24,29)
• InChIKey: YOCSOGKPCCBWIO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.41
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide?

The IUPAC name of N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide (CID 126144205) is N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(I)cc1C.

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

The InChIKey is YOCSOGKPCCBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN6O4S/c1-3-27-18(11-23-20(30)14-5-4-6-16(10-14)28(31)32)25-26-21(27)33-12-19(29)24-17-8-7-15(22)9-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,30)(H,24,29).

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

N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide has a molecular weight of 580.41 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 126144205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).