N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22Cl2N4OS — CID 42734272

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42734272) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 42734272
• Molecular Formula: C25H22Cl2N4OS
• Molecular Weight: 497.45 g/mol
• Exact Mass: 496.09
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1
• InChI: InChI=1S/C25H22Cl2N4OS/c1-17-7-5-6-10-22(17)31-24(19-8-3-2-4-9-19)29-30-25(31)33-16-23(32)28-14-13-18-11-12-20(26)15-21(18)27/h2-12,15H,13-14,16H2,1H3,(H,28,32)
• InChIKey: BGMWYSKUBQFWJE-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42734272) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccccc1.

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

The InChIKey is BGMWYSKUBQFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c1-17-7-5-6-10-22(17)31-24(19-8-3-2-4-9-19)29-30-25(31)33-16-23(32)28-14-13-18-11-12-20(26)15-21(18)27/h2-12,15H,13-14,16H2,1H3,(H,28,32).

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.45 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42734272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).