ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate

C22H23FN6O5S — CID 42748705

About ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate

ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate (PubChem CID 42748705) has the molecular formula C22H23FN6O5S and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
• PubChem CID: 42748705
• Molecular Formula: C22H23FN6O5S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.14
• IUPAC Name: ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NC(C)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H23FN6O5S/c1-3-34-19(30)12-24-21(31)25-14(2)20-26-27-22(35-13-15-4-6-16(23)7-5-15)28(20)17-8-10-18(11-9-17)29(32)33/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25,31)
• InChIKey: KFKDBSRTCOMAKN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate (CID 42748705) is ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NC(C)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?

The InChIKey is KFKDBSRTCOMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O5S/c1-3-34-19(30)12-24-21(31)25-14(2)20-26-27-22(35-13-15-4-6-16(23)7-5-15)28(20)17-8-10-18(11-9-17)29(32)33/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25,31).

What are the key properties of ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate?

ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate has a molecular weight of 502.53 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethylcarbamoylamino]acetate is sourced from PubChem (CID 42748705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).