2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide

C19H13Cl3FN5OS — CID 16533682

About 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide

2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (PubChem CID 16533682) has the molecular formula C19H13Cl3FN5OS and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
• PubChem CID: 16533682
• Molecular Formula: C19H13Cl3FN5OS
• Molecular Weight: 484.77 g/mol
• Exact Mass: 482.99
• IUPAC Name: 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
• SMILES: N#CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C19H13Cl3FN5OS/c20-11-2-4-13(14(21)8-11)18-26-27-19(30-10-17(29)25-7-1-6-24)28(18)12-3-5-16(23)15(22)9-12/h2-5,8-9H,1,7,10H2,(H,25,29)
• InChIKey: RWIHTTVQSUMPDB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	5.16
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-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide?

The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide (CID 16533682) is 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1.

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

The InChIKey is RWIHTTVQSUMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3FN5OS/c20-11-2-4-13(14(21)8-11)18-26-27-19(30-10-17(29)25-7-1-6-24)28(18)12-3-5-16(23)15(22)9-12/h2-5,8-9H,1,7,10H2,(H,25,29).

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

2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide has a molecular weight of 484.77 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-4-fluorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 16533682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).