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

C23H27ClN4O4S — CID 17270943

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

2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (PubChem CID 17270943) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
• PubChem CID: 17270943
• Molecular Formula: C23H27ClN4O4S
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.14
• IUPAC Name: 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
• SMILES: CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)c(Cl)cc3OC)n2C)cc1
• InChI: InChI=1S/C23H27ClN4O4S/c1-5-6-11-32-16-9-7-15(8-10-16)22-26-27-23(28(22)2)33-14-21(29)25-18-13-19(30-3)17(24)12-20(18)31-4/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,25,29)
• InChIKey: JVIIROYFXLUUOC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-chloro-2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide (CID 17270943) is 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide is CCCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)c(Cl)cc3OC)n2C)cc1.

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

The InChIKey is JVIIROYFXLUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-5-6-11-32-16-9-7-15(8-10-16)22-26-27-23(28(22)2)33-14-21(29)25-18-13-19(30-3)17(24)12-20(18)31-4/h7-10,12-13H,5-6,11,14H2,1-4H3,(H,25,29).

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

2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide has a molecular weight of 491.01 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-chloro-2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 17270943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).