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

C22H24N6O6S — CID 3313835

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

ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate (PubChem CID 3313835) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
• PubChem CID: 3313835
• Molecular Formula: C22H24N6O6S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.15
• IUPAC Name: ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H24N6O6S/c1-3-34-20(29)13-24-21(30)23-12-19-25-26-22(35-14-15-5-4-6-18(11-15)33-2)27(19)16-7-9-17(10-8-16)28(31)32/h4-11H,3,12-14H2,1-2H3,(H2,23,24,30)
• InChIKey: GCMFSRULCVXVSU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 150.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate (CID 3313835) is ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1nnc(SCc2cccc(OC)c2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is GCMFSRULCVXVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-3-34-20(29)13-24-21(30)23-12-19-25-26-22(35-14-15-5-4-6-18(11-15)33-2)27(19)16-7-9-17(10-8-16)28(31)32/h4-11H,3,12-14H2,1-2H3,(H2,23,24,30).

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

ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate has a molecular weight of 500.54 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methylcarbamoylamino]acetate is sourced from PubChem (CID 3313835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).