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

C22H22Cl2N4OS2 — CID 126365167

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

2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 126365167) has the molecular formula C22H22Cl2N4OS2 and a molecular weight of 493.49 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-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-methylphenyl)acetamide
• PubChem CID: 126365167
• Molecular Formula: C22H22Cl2N4OS2
• Molecular Weight: 493.49 g/mol
• Exact Mass: 492.06
• IUPAC Name: 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• SMILES: C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C22H22Cl2N4OS2/c1-3-10-28-20(13-30-12-16-6-9-18(23)19(24)11-16)26-27-22(28)31-14-21(29)25-17-7-4-15(2)5-8-17/h3-9,11H,1,10,12-14H2,2H3,(H,25,29)
• InChIKey: LMUYRTGCOMGUFT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-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-methylphenyl)acetamide (CID 126365167) is 2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-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-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-methylphenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is LMUYRTGCOMGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS2/c1-3-10-28-20(13-30-12-16-6-9-18(23)19(24)11-16)26-27-22(28)31-14-21(29)25-17-7-4-15(2)5-8-17/h3-9,11H,1,10,12-14H2,2H3,(H,25,29).

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-methylphenyl)acetamide?

2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 493.49 g/mol, XLogP of 6.24, 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-methylphenyl)acetamide is sourced from PubChem (CID 126365167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).