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

C25H30N4O2S — CID 17306272

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

2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 17306272) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 17306272
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1C(C)Oc1cc(C)cc(C)c1
• InChI: InChI=1S/C25H30N4O2S/c1-7-10-29-24(20(6)31-21-13-17(3)11-18(4)14-21)27-28-25(29)32-15-23(30)26-22-9-8-16(2)12-19(22)5/h7-9,11-14,20H,1,10,15H2,2-6H3,(H,26,30)
• InChIKey: SKHRHTINMPIHLZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	5.57
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-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 17306272) is 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1C(C)Oc1cc(C)cc(C)c1.

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

The InChIKey is SKHRHTINMPIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-7-10-29-24(20(6)31-21-13-17(3)11-18(4)14-21)27-28-25(29)32-15-23(30)26-22-9-8-16(2)12-19(22)5/h7-9,11-14,20H,1,10,15H2,2-6H3,(H,26,30).

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

2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 17306272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).