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

C15H16Cl2N4OS — CID 7725629

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 7725629) has the molecular formula C15H16Cl2N4OS and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
• PubChem CID: 7725629
• Molecular Formula: C15H16Cl2N4OS
• Molecular Weight: 371.29 g/mol
• Exact Mass: 370.04
• IUPAC Name: 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
• SMILES: C=CCn1c(SCC(=O)N(C)C)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C15H16Cl2N4OS/c1-4-7-21-14(11-6-5-10(16)8-12(11)17)18-19-15(21)23-9-13(22)20(2)3/h4-6,8H,1,7,9H2,2-3H3
• InChIKey: UZSVSWJPHTXTFQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.29
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,N-dimethylacetamide?

The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 7725629) is 2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

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

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

The InChIKey is UZSVSWJPHTXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4OS/c1-4-7-21-14(11-6-5-10(16)8-12(11)17)18-19-15(21)23-9-13(22)20(2)3/h4-6,8H,1,7,9H2,2-3H3.

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

2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 371.29 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-dimethylacetamide is sourced from PubChem (CID 7725629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).