N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C22H24IN5O2S — CID 126161652

About N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 126161652) has the molecular formula C22H24IN5O2S and a molecular weight of 549.44 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 126161652
• Molecular Formula: C22H24IN5O2S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 549.07
• IUPAC Name: N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C
• InChI: InChI=1S/C22H24IN5O2S/c1-4-28-18(12-24-21(30)16-8-6-5-7-9-16)26-27-22(28)31-13-19(29)25-20-14(2)10-17(23)11-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: IOBLWZNJMMPTJR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 126161652) is N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C.

What is the InChIKey of N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is IOBLWZNJMMPTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN5O2S/c1-4-28-18(12-24-21(30)16-8-6-5-7-9-16)26-27-22(28)31-13-19(29)25-20-14(2)10-17(23)11-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,24,30)(H,25,29).

What are the key properties of N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 549.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 126161652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).