2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

C22H25ClN4O2S — CID 19732559

About 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 19732559) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 19732559
• Molecular Formula: C22H25ClN4O2S
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1
• InChI: InChI=1S/C22H25ClN4O2S/c1-4-5-12-29-18-10-7-16(8-11-18)21-25-26-22(27(21)3)30-14-20(28)24-19-13-17(23)9-6-15(19)2/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,28)
• InChIKey: UVBBMFGMWXPJPG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	5.35
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-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 19732559) is 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1.

What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?

The InChIKey is UVBBMFGMWXPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-4-5-12-29-18-10-7-16(8-11-18)21-25-26-22(27(21)3)30-14-20(28)24-19-13-17(23)9-6-15(19)2/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,28).

What are the key properties of 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?

2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 444.99 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 19732559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).