3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H19ClN4O3S — CID 43884737

About 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 43884737) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 43884737
• Molecular Formula: C20H19ClN4O3S
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.09
• IUPAC Name: 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O3S/c1-3-12-24-19(14(2)28-18-7-5-4-6-17(18)21)22-23-20(24)29-13-15-8-10-16(11-9-15)25(26)27/h3-11,14H,1,12-13H2,2H3
• InChIKey: GFXMASBFVRKRSA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 43884737) is 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1Cl.

What is the InChIKey of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is GFXMASBFVRKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-3-12-24-19(14(2)28-18-7-5-4-6-17(18)21)22-23-20(24)29-13-15-8-10-16(11-9-15)25(26)27/h3-11,14H,1,12-13H2,2H3.

What are the key properties of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 430.92 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 43884737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).