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

C23H20N4O3S — CID 1319239

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

3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1319239) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• PubChem CID: 1319239
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• SMILES: COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C23H20N4O3S/c1-30-21-13-11-19(12-14-21)26-22(15-17-5-3-2-4-6-17)24-25-23(26)31-16-18-7-9-20(10-8-18)27(28)29/h2-14H,15-16H2,1H3
• InChIKey: LDTJAEJXPCMLTH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1319239) is 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

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

The canonical SMILES for 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is LDTJAEJXPCMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-21-13-11-19(12-14-21)26-22(15-17-5-3-2-4-6-17)24-25-23(26)31-16-18-7-9-20(10-8-18)27(28)29/h2-14H,15-16H2,1H3.

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

3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 432.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1319239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).