2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C20H19Cl3N4O3S — CID 2214559

About 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 2214559) has the molecular formula C20H19Cl3N4O3S and a molecular weight of 501.82 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 2214559
• Molecular Formula: C20H19Cl3N4O3S
• Molecular Weight: 501.82 g/mol
• Exact Mass: 500.02
• IUPAC Name: 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• SMILES: CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C20H19Cl3N4O3S/c1-3-27-17(10-30-16-7-5-4-6-15(16)29-2)25-26-20(27)31-11-18(28)24-19-13(22)8-12(21)9-14(19)23/h4-9H,3,10-11H2,1-2H3,(H,24,28)
• InChIKey: QBHKGFNDNVUAMA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.82
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The IUPAC name of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 2214559) is 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is QBHKGFNDNVUAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O3S/c1-3-27-17(10-30-16-7-5-4-6-15(16)29-2)25-26-20(27)31-11-18(28)24-19-13(22)8-12(21)9-14(19)23/h4-9H,3,10-11H2,1-2H3,(H,24,28).

What are the key properties of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 501.82 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 2214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).