2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C20H20F3N5O3S — CID 16513714

About 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 16513714) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 16513714
• Molecular Formula: C20H20F3N5O3S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.12
• IUPAC Name: 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: CC(C)Cn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1
• InChI: InChI=1S/C20H20F3N5O3S/c1-11(2)9-28-19(14-4-3-7-31-14)26-27-20(28)32-10-16(30)24-8-15(29)25-13-6-5-12(21)17(22)18(13)23/h3-7,11H,8-10H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: IBSHDHULDCTWER-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 102.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 16513714) is 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

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

The canonical SMILES for 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CC(C)Cn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccco1.

What is the InChIKey of 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?

The InChIKey is IBSHDHULDCTWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-11(2)9-28-19(14-4-3-7-31-14)26-27-20(28)32-10-16(30)24-8-15(29)25-13-6-5-12(21)17(22)18(13)23/h3-7,11H,8-10H2,1-2H3,(H,24,30)(H,25,29).

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

2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 467.47 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 16513714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).