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

C27H34N4O2S — CID 19639645

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

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 19639645) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• PubChem CID: 19639645
• Molecular Formula: C27H34N4O2S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.24
• IUPAC Name: 2-[[5-[1-(4-tert-butylphenoxy)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)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H34N4O2S/c1-8-15-31-25(20(4)33-22-12-10-21(11-13-22)27(5,6)7)29-30-26(31)34-17-24(32)28-23-14-9-18(2)16-19(23)3/h8-14,16,20H,1,15,17H2,2-7H3,(H,28,32)
• InChIKey: DPOJBDONVBENRZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	6.25
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-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 19639645) is 2-[[5-[1-(4-tert-butylphenoxy)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-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-tert-butylphenoxy)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)Oc1ccc(C(C)(C)C)cc1.

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

The InChIKey is DPOJBDONVBENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-8-15-31-25(20(4)33-22-12-10-21(11-13-22)27(5,6)7)29-30-26(31)34-17-24(32)28-23-14-9-18(2)16-19(23)3/h8-14,16,20H,1,15,17H2,2-7H3,(H,28,32).

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

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 478.66 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 19639645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).