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

C19H17Cl3N4OS — CID 1065091

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

2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 1065091) has the molecular formula C19H17Cl3N4OS and a molecular weight of 455.80 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
• PubChem CID: 1065091
• Molecular Formula: C19H17Cl3N4OS
• Molecular Weight: 455.80 g/mol
• Exact Mass: 454.02
• IUPAC Name: 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
• SMILES: Cc1ccccc1CSc1nnc(CNC(=O)CCl)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C19H17Cl3N4OS/c1-12-4-2-3-5-13(12)11-28-19-25-24-17(10-23-18(27)9-20)26(19)16-8-14(21)6-7-15(16)22/h2-8H,9-11H2,1H3,(H,23,27)
• InChIKey: AYJOTDKZGHJQGF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.80
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The IUPAC name of 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide (CID 1065091) is 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide.

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

The canonical SMILES for 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide is Cc1ccccc1CSc1nnc(CNC(=O)CCl)n1-c1cc(Cl)ccc1Cl.

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

The InChIKey is AYJOTDKZGHJQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4OS/c1-12-4-2-3-5-13(12)11-28-19-25-24-17(10-23-18(27)9-20)26(19)16-8-14(21)6-7-15(16)22/h2-8H,9-11H2,1H3,(H,23,27).

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

2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 455.80 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 1065091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).