N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide

C26H24Cl2N4O2S — CID 42746077

About N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 42746077) has the molecular formula C26H24Cl2N4O2S and a molecular weight of 527.48 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 42746077
• Molecular Formula: C26H24Cl2N4O2S
• Molecular Weight: 527.48 g/mol
• Exact Mass: 526.10
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)COc3ccccc3)n2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C26H24Cl2N4O2S/c1-17-7-6-8-19(13-17)16-35-26-31-30-25(32(26)23-12-11-20(27)14-22(23)28)18(2)29-24(33)15-34-21-9-4-3-5-10-21/h3-14,18H,15-16H2,1-2H3,(H,29,33)
• InChIKey: ZGMFHQQAXRTRFC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide (CID 42746077) is N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide is Cc1cccc(CSc2nnc(C(C)NC(=O)COc3ccccc3)n2-c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is ZGMFHQQAXRTRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2S/c1-17-7-6-8-19(13-17)16-35-26-31-30-25(32(26)23-12-11-20(27)14-22(23)28)18(2)29-24(33)15-34-21-9-4-3-5-10-21/h3-14,18H,15-16H2,1-2H3,(H,29,33).

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 527.48 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 42746077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).