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

C23H20N4O3S — CID 4212565

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

3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 4212565) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• PubChem CID: 4212565
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• SMILES: COc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)c1
• InChI: InChI=1S/C23H20N4O3S/c1-16-6-10-19(11-7-16)26-22(18-4-3-5-21(14-18)30-2)24-25-23(26)31-15-17-8-12-20(13-9-17)27(28)29/h3-14H,15H2,1-2H3
• InChIKey: NFZWNCCNNNHPOX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	5.45
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-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The IUPAC name of 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 4212565) is 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

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

The canonical SMILES for 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COc1cccc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(C)cc2)c1.

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

The InChIKey is NFZWNCCNNNHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-16-6-10-19(11-7-16)26-22(18-4-3-5-21(14-18)30-2)24-25-23(26)31-15-17-8-12-20(13-9-17)27(28)29/h3-14H,15H2,1-2H3.

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

3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 432.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 4212565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).