2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

C18H17Cl3N4O2S — CID 19726404

About 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide

2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 19726404) has the molecular formula C18H17Cl3N4O2S and a molecular weight of 459.79 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 19726404
• Molecular Formula: C18H17Cl3N4O2S
• Molecular Weight: 459.79 g/mol
• Exact Mass: 458.01
• IUPAC Name: 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: CCCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccoc1C
• InChI: InChI=1S/C18H17Cl3N4O2S/c1-3-5-25-17(11-4-6-27-10(11)2)23-24-18(25)28-9-16(26)22-15-8-13(20)12(19)7-14(15)21/h4,6-8H,3,5,9H2,1-2H3,(H,22,26)
• InChIKey: YJADMACRHJZTMA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.79
LogP ≤ 5	5.95
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-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 19726404) is 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is CCCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccoc1C.

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

The InChIKey is YJADMACRHJZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4O2S/c1-3-5-25-17(11-4-6-27-10(11)2)23-24-18(25)28-9-16(26)22-15-8-13(20)12(19)7-14(15)21/h4,6-8H,3,5,9H2,1-2H3,(H,22,26).

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

2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 459.79 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 19726404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).