5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol

C24H17N5O3S — CID 170453994

About 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol

5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol (PubChem CID 170453994) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol
• PubChem CID: 170453994
• Molecular Formula: C24H17N5O3S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.11
• IUPAC Name: 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol
• SMILES: O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(O)c4ncccc34)n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H17N5O3S/c30-21-13-10-17(20-7-4-14-25-22(20)21)15-33-24-27-26-23(28(24)18-5-2-1-3-6-18)16-8-11-19(12-9-16)29(31)32/h1-14,30H,15H2
• InChIKey: WPHRMEHGQIJQCI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol?

The IUPAC name of 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol (CID 170453994) is 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol.

What is the SMILES notation for 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol?

The canonical SMILES for 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol is O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(O)c4ncccc34)n2-c2ccccc2)cc1.

What is the InChIKey of 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol?

The InChIKey is WPHRMEHGQIJQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S/c30-21-13-10-17(20-7-4-14-25-22(20)21)15-33-24-27-26-23(28(24)18-5-2-1-3-6-18)16-8-11-19(12-9-16)29(31)32/h1-14,30H,15H2.

What are the key properties of 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol?

5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol has a molecular weight of 455.50 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinolin-8-ol is sourced from PubChem (CID 170453994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).