2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C20H15F3N4O2S — CID 17019508

About 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 17019508) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 17019508
• Molecular Formula: C20H15F3N4O2S
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.09
• IUPAC Name: 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc2ccccc2o1
• InChI: InChI=1S/C20H15F3N4O2S/c1-2-27-19(15-9-11-5-3-4-6-14(11)29-15)25-26-20(27)30-10-16(28)24-13-8-7-12(21)17(22)18(13)23/h3-9H,2,10H2,1H3,(H,24,28)
• InChIKey: LLHRIXPRIROHGD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 17019508) is 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc2ccccc2o1.

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

The InChIKey is LLHRIXPRIROHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-2-27-19(15-9-11-5-3-4-6-14(11)29-15)25-26-20(27)30-10-16(28)24-13-8-7-12(21)17(22)18(13)23/h3-9H,2,10H2,1H3,(H,24,28).

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

2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 432.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 17019508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).