N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21IN4O2S — CID 3611645

About N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3611645) has the molecular formula C20H21IN4O2S and a molecular weight of 508.39 g/mol. Its IUPAC name is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3611645
• Molecular Formula: C20H21IN4O2S
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(Cc2nc(SCC(=O)Nc3c(C)cc(I)cc3C)n[nH]2)cc1
• InChI: InChI=1S/C20H21IN4O2S/c1-12-8-15(21)9-13(2)19(12)23-18(26)11-28-20-22-17(24-25-20)10-14-4-6-16(27-3)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: LBWMECRNUCCFFO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3611645) is N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cc2nc(SCC(=O)Nc3c(C)cc(I)cc3C)n[nH]2)cc1.

What is the InChIKey of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LBWMECRNUCCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O2S/c1-12-8-15(21)9-13(2)19(12)23-18(26)11-28-20-22-17(24-25-20)10-14-4-6-16(27-3)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,26)(H,22,24,25).

What are the key properties of N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 508.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3611645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).