2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide

C24H26ClN5O2S — CID 16504046

About 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide

2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (PubChem CID 16504046) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
• PubChem CID: 16504046
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NCCC#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C24H26ClN5O2S/c1-24(2,3)17-8-6-16(7-9-17)22-28-29-23(33-15-21(31)27-13-5-12-26)30(22)18-10-11-20(32-4)19(25)14-18/h6-11,14H,5,13,15H2,1-4H3,(H,27,31)
• InChIKey: XKCNOHYBHNNVRF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (CID 16504046) is 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is COc1ccc(-n2c(SCC(=O)NCCC#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?

The InChIKey is XKCNOHYBHNNVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-24(2,3)17-8-6-16(7-9-17)22-28-29-23(33-15-21(31)27-13-5-12-26)30(22)18-10-11-20(32-4)19(25)14-18/h6-11,14H,5,13,15H2,1-4H3,(H,27,31).

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?

2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide has a molecular weight of 484.03 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 16504046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).