2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C22H25ClN4O2S — CID 126221441

About 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 126221441) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 126221441
• Molecular Formula: C22H25ClN4O2S
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: CCc1ccc(-n2c(SCC(=O)NCCCOC)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C22H25ClN4O2S/c1-3-16-5-11-19(12-6-16)27-21(17-7-9-18(23)10-8-17)25-26-22(27)30-15-20(28)24-13-4-14-29-2/h5-12H,3-4,13-15H2,1-2H3,(H,24,28)
• InChIKey: VWYWIBCFIMZRGG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 126221441) is 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is CCc1ccc(-n2c(SCC(=O)NCCCOC)nnc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The InChIKey is VWYWIBCFIMZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-3-16-5-11-19(12-6-16)27-21(17-7-9-18(23)10-8-17)25-26-22(27)30-15-20(28)24-13-4-14-29-2/h5-12H,3-4,13-15H2,1-2H3,(H,24,28).

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

2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 444.99 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126221441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).