N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C20H20IN5O2S — CID 126177179

About N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 126177179) has the molecular formula C20H20IN5O2S and a molecular weight of 521.38 g/mol. Its IUPAC name is N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 126177179
• Molecular Formula: C20H20IN5O2S
• Molecular Weight: 521.38 g/mol
• Exact Mass: 521.04
• IUPAC Name: N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• SMILES: Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C20H20IN5O2S/c1-26-17(12-22-18(27)11-14-5-3-2-4-6-14)24-25-20(26)29-13-19(28)23-16-9-7-15(21)8-10-16/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
• InChIKey: XBDGJPCFGZYLIL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	3.01
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-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 126177179) is N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1.

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

The InChIKey is XBDGJPCFGZYLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN5O2S/c1-26-17(12-22-18(27)11-14-5-3-2-4-6-14)24-25-20(26)29-13-19(28)23-16-9-7-15(21)8-10-16/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28).

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

N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 521.38 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 126177179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).