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

C19H16Cl4N4O2S — CID 19731659

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 19731659) has the molecular formula C19H16Cl4N4O2S and a molecular weight of 506.24 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 19731659
• Molecular Formula: C19H16Cl4N4O2S
• Molecular Weight: 506.24 g/mol
• Exact Mass: 503.97
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H16Cl4N4O2S/c1-3-27-18(11-6-10(20)4-5-16(11)29-2)25-26-19(27)30-9-17(28)24-15-8-13(22)12(21)7-14(15)23/h4-8H,3,9H2,1-2H3,(H,24,28)
• InChIKey: SLFRPYIIXWNVGZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.24
LogP ≤ 5	6.32
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-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 19731659) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc(Cl)ccc1OC.

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

The InChIKey is SLFRPYIIXWNVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N4O2S/c1-3-27-18(11-6-10(20)4-5-16(11)29-2)25-26-19(27)30-9-17(28)24-15-8-13(22)12(21)7-14(15)23/h4-8H,3,9H2,1-2H3,(H,24,28).

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 506.24 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 19731659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).