4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C23H17ClN4O4S — CID 2087843

About 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 2087843) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
• PubChem CID: 2087843
• Molecular Formula: C23H17ClN4O4S
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.07
• IUPAC Name: 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
• SMILES: O=[N+]([O-])c1cc2c(c(CSc3nnc(-c4ccccc4)n3-c3ccc(Cl)cc3)c1)OCOC2
• InChI: InChI=1S/C23H17ClN4O4S/c24-18-6-8-19(9-7-18)27-22(15-4-2-1-3-5-15)25-26-23(27)33-13-17-11-20(28(29)30)10-16-12-31-14-32-21(16)17/h1-11H,12-14H2
• InChIKey: VLMTZBMYNYWETO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 92.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	5.65
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 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The IUPAC name of 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 2087843) is 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

What is the SMILES notation for 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The canonical SMILES for 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc2c(c(CSc3nnc(-c4ccccc4)n3-c3ccc(Cl)cc3)c1)OCOC2.

What is the InChIKey of 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

The InChIKey is VLMTZBMYNYWETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c24-18-6-8-19(9-7-18)27-22(15-4-2-1-3-5-15)25-26-23(27)33-13-17-11-20(28(29)30)10-16-12-31-14-32-21(16)17/h1-11H,12-14H2.

What are the key properties of 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?

4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 480.93 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2087843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).