4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole

C23H19N5O5S — CID 155554107

About 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole

4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 155554107) has the molecular formula C23H19N5O5S and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
• PubChem CID: 155554107
• Molecular Formula: C23H19N5O5S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.11
• IUPAC Name: 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
• SMILES: COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C23H19N5O5S/c1-33-21-9-7-18(8-10-21)22-24-25-23(26(22)14-16-5-3-2-4-6-16)34-15-17-11-19(27(29)30)13-20(12-17)28(31)32/h2-13H,14-15H2,1H3
• InChIKey: VOFCQICJGLFEIY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 126.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?

The IUPAC name of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (CID 155554107) is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.

What is the SMILES notation for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?

The canonical SMILES for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1.

What is the InChIKey of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?

The InChIKey is VOFCQICJGLFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5S/c1-33-21-9-7-18(8-10-21)22-24-25-23(26(22)14-16-5-3-2-4-6-16)34-15-17-11-19(27(29)30)13-20(12-17)28(31)32/h2-13H,14-15H2,1H3.

What are the key properties of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?

4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 477.50 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 155554107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).