2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C24H18N6O3S — CID 37082918

About 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 37082918) has the molecular formula C24H18N6O3S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 37082918
• Molecular Formula: C24H18N6O3S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
• SMILES: Cc1ccc(-n2c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C24H18N6O3S/c1-16-7-11-19(12-8-16)29-22(17-5-3-2-4-6-17)26-28-24(29)34-15-21-25-27-23(33-21)18-9-13-20(14-10-18)30(31)32/h2-14H,15H2,1H3
• InChIKey: ZACZBEKOZKQJGO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 112.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	5.49
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 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 37082918) is 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is Cc1ccc(-n2c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nnc2-c2ccccc2)cc1.

What is the InChIKey of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is ZACZBEKOZKQJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O3S/c1-16-7-11-19(12-8-16)29-22(17-5-3-2-4-6-17)26-28-24(29)34-15-21-25-27-23(33-21)18-9-13-20(14-10-18)30(31)32/h2-14H,15H2,1H3.

What are the key properties of 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 470.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 37082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).