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

C20H18Cl2N4O2S — CID 21378471

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 21378471) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 21378471
• Molecular Formula: C20H18Cl2N4O2S
• Molecular Weight: 449.36 g/mol
• Exact Mass: 448.05
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H18Cl2N4O2S/c1-3-10-26-19(16-9-4-13(21)11-17(16)22)24-25-20(26)29-12-18(27)23-14-5-7-15(28-2)8-6-14/h3-9,11H,1,10,12H2,2H3,(H,23,27)
• InChIKey: BSLMSOKFBCUBGA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.36
LogP ≤ 5	5.18
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-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 21378471) is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl.

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

The InChIKey is BSLMSOKFBCUBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-3-10-26-19(16-9-4-13(21)11-17(16)22)24-25-20(26)29-12-18(27)23-14-5-7-15(28-2)8-6-14/h3-9,11H,1,10,12H2,2H3,(H,23,27).

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 449.36 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 21378471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).