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

C19H15Cl5N4O2S — CID 17304927

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

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 17304927) has the molecular formula C19H15Cl5N4O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 17304927
• Molecular Formula: C19H15Cl5N4O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 537.94
• IUPAC Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C19H15Cl5N4O2S/c1-2-28-17(8-30-16-5-10(20)3-4-11(16)21)26-27-19(28)31-9-18(29)25-15-7-13(23)12(22)6-14(15)24/h3-7H,2,8-9H2,1H3,(H,25,29)
• InChIKey: ZBVKNPVRBKLTDZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 17304927) is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.

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

The InChIKey is ZBVKNPVRBKLTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl5N4O2S/c1-2-28-17(8-30-16-5-10(20)3-4-11(16)21)26-27-19(28)31-9-18(29)25-15-7-13(23)12(22)6-14(15)24/h3-7H,2,8-9H2,1H3,(H,25,29).

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

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 540.69 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 17304927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).