2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

C24H24ClN5OS — CID 24571297

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 24571297) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 24571297
• Molecular Formula: C24H24ClN5OS
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H24ClN5OS/c1-4-13-30-23(19-7-9-20(25)10-8-19)27-28-24(30)32-16-22(31)29(14-5-12-26)21-11-6-17(2)18(3)15-21/h4,6-11,15H,1,5,13-14,16H2,2-3H3
• InChIKey: VPCVHPGGXVUOGA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 74.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	5.44
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-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (CID 24571297) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is VPCVHPGGXVUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-4-13-30-23(19-7-9-20(25)10-8-19)27-28-24(30)32-16-22(31)29(14-5-12-26)21-11-6-17(2)18(3)15-21/h4,6-11,15H,1,5,13-14,16H2,2-3H3.

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

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 466.01 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 24571297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).