2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

C23H26FN5O4S — CID 43867879

About 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 43867879) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
• PubChem CID: 43867879
• Molecular Formula: C23H26FN5O4S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.17
• IUPAC Name: 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
• SMILES: CC(C)Cn1c(SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1C(C)Oc1ccccc1F
• InChI: InChI=1S/C23H26FN5O4S/c1-14(2)13-28-21(15(3)33-20-11-6-5-10-19(20)24)26-27-23(28)34-16(4)22(30)25-17-8-7-9-18(12-17)29(31)32/h5-12,14-16H,13H2,1-4H3,(H,25,30)
• InChIKey: MDFICOPIZPUIPD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?

The IUPAC name of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide (CID 43867879) is 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide.

What is the SMILES notation for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?

The canonical SMILES for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is CC(C)Cn1c(SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1C(C)Oc1ccccc1F.

What is the InChIKey of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?

The InChIKey is MDFICOPIZPUIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-14(2)13-28-21(15(3)33-20-11-6-5-10-19(20)24)26-27-23(28)34-16(4)22(30)25-17-8-7-9-18(12-17)29(31)32/h5-12,14-16H,13H2,1-4H3,(H,25,30).

What are the key properties of 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide?

2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 487.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 43867879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).