3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C20H21FN4O3S — CID 43868046

About 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 43868046) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
• PubChem CID: 43868046
• Molecular Formula: C20H21FN4O3S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.13
• IUPAC Name: 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
• SMILES: CC(Oc1ccccc1F)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C(C)C
• InChI: InChI=1S/C20H21FN4O3S/c1-13(2)24-19(14(3)28-18-11-7-5-9-16(18)21)22-23-20(24)29-12-15-8-4-6-10-17(15)25(26)27/h4-11,13-14H,12H2,1-3H3
• InChIKey: ISQAVECTEKNXAM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?

The IUPAC name of 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 43868046) is 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

What is the SMILES notation for 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?

The canonical SMILES for 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is CC(Oc1ccccc1F)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C(C)C.

What is the InChIKey of 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?

The InChIKey is ISQAVECTEKNXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13(2)24-19(14(3)28-18-11-7-5-9-16(18)21)22-23-20(24)29-12-15-8-4-6-10-17(15)25(26)27/h4-11,13-14H,12H2,1-3H3.

What are the key properties of 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?

3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 416.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-fluorophenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 43868046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).