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

C22H26N4OS2 — CID 17381638

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

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 17381638) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 17381638
• Molecular Formula: C22H26N4OS2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.15
• IUPAC Name: 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1csc(C)c1CC
• InChI: InChI=1S/C22H26N4OS2/c1-5-12-26-21(19-13-28-15(4)18(19)7-3)24-25-22(26)29-14-20(27)23-17-10-8-16(6-2)9-11-17/h5,8-11,13H,1,6-7,12,14H2,2-4H3,(H,23,27)
• InChIKey: YZIANRDBTRXJDN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.36
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-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 17381638) is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1csc(C)c1CC.

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

The InChIKey is YZIANRDBTRXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-5-12-26-21(19-13-28-15(4)18(19)7-3)24-25-22(26)29-14-20(27)23-17-10-8-16(6-2)9-11-17/h5,8-11,13H,1,6-7,12,14H2,2-4H3,(H,23,27).

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

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 426.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 17381638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).