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

C20H17Cl2N3O2S — CID 4786260

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (PubChem CID 4786260) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
• PubChem CID: 4786260
• Molecular Formula: C20H17Cl2N3O2S
• Molecular Weight: 434.35 g/mol
• Exact Mass: 433.04
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccccc2OC)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H17Cl2N3O2S/c1-3-10-25-19(14-9-8-13(21)11-16(14)22)23-24-20(25)28-12-17(26)15-6-4-5-7-18(15)27-2/h3-9,11H,1,10,12H2,2H3
• InChIKey: RSFOGCGWIYSHHH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
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]-1-(2-methoxyphenyl)ethanone?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone (CID 4786260) is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone.

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

The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone is C=CCn1c(SCC(=O)c2ccccc2OC)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]-1-(2-methoxyphenyl)ethanone?

The InChIKey is RSFOGCGWIYSHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-3-10-25-19(14-9-8-13(21)11-16(14)22)23-24-20(25)28-12-17(26)15-6-4-5-7-18(15)27-2/h3-9,11H,1,10,12H2,2H3.

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone has a molecular weight of 434.35 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 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]-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 4786260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).