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

C21H24N4O4S — CID 43883449

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

3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 43883449) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
• PubChem CID: 43883449
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
• SMILES: COc1cccc(OC(C)c2nnc(SCc3ccccc3[N+](=O)[O-])n2C(C)C)c1
• InChI: InChI=1S/C21H24N4O4S/c1-14(2)24-20(15(3)29-18-10-7-9-17(12-18)28-4)22-23-21(24)30-13-16-8-5-6-11-19(16)25(26)27/h5-12,14-15H,13H2,1-4H3
• InChIKey: GPXRMSDIORLUKB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 92.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
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 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?

The IUPAC name of 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 43883449) is 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

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

The canonical SMILES for 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is COc1cccc(OC(C)c2nnc(SCc3ccccc3[N+](=O)[O-])n2C(C)C)c1.

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

The InChIKey is GPXRMSDIORLUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14(2)24-20(15(3)29-18-10-7-9-17(12-18)28-4)22-23-21(24)30-13-16-8-5-6-11-19(16)25(26)27/h5-12,14-15H,13H2,1-4H3.

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

3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 428.51 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-methoxyphenoxy)ethyl]-5-[(2-nitrophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 43883449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).