N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23IN4OS2 — CID 126368418

About N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126368418) has the molecular formula C22H23IN4OS2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126368418
• Molecular Formula: C22H23IN4OS2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.04
• IUPAC Name: N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C22H23IN4OS2/c1-3-12-27-20(14-29-13-17-6-4-16(2)5-7-17)25-26-22(27)30-15-21(28)24-19-10-8-18(23)9-11-19/h3-11H,1,12-15H2,2H3,(H,24,28)
• InChIKey: UTTNIUIKIDEZNZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126368418) is N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(I)cc1.

What is the InChIKey of N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UTTNIUIKIDEZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4OS2/c1-3-12-27-20(14-29-13-17-6-4-16(2)5-7-17)25-26-22(27)30-15-21(28)24-19-10-8-18(23)9-11-19/h3-11H,1,12-15H2,2H3,(H,24,28).

What are the key properties of N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 550.49 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-2-[[5-[(4-methylphenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126368418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).