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

C22H21Cl2IN4OS2 — CID 126363969

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

2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 126363969) has the molecular formula C22H21Cl2IN4OS2 and a molecular weight of 619.38 g/mol. Its IUPAC name is 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
• PubChem CID: 126363969
• Molecular Formula: C22H21Cl2IN4OS2
• Molecular Weight: 619.38 g/mol
• Exact Mass: 617.96
• IUPAC Name: 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
• SMILES: C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(I)cc1C
• InChI: InChI=1S/C22H21Cl2IN4OS2/c1-3-8-29-20(12-31-11-15-4-6-17(23)18(24)10-15)27-28-22(29)32-13-21(30)26-19-7-5-16(25)9-14(19)2/h3-7,9-10H,1,8,11-13H2,2H3,(H,26,30)
• InChIKey: HIDXWDCYXZGPII-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.38
LogP ≤ 5	6.85
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 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (CID 126363969) is 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(I)cc1C.

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

The InChIKey is HIDXWDCYXZGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2IN4OS2/c1-3-8-29-20(12-31-11-15-4-6-17(23)18(24)10-15)27-28-22(29)32-13-21(30)26-19-7-5-16(25)9-14(19)2/h3-7,9-10H,1,8,11-13H2,2H3,(H,26,30).

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

2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 619.38 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 126363969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).