2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C24H20ClN6O5S+ — CID 4031515

About 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 4031515) has the molecular formula C24H20ClN6O5S+ and a molecular weight of 539.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 4031515
• Molecular Formula: C24H20ClN6O5S+
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.09
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
• SMILES: COc1cc([N+](=O)[O-])cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2-c2ccccc2)c1O
• InChI: InChI=1S/C24H19ClN6O5S/c1-36-20-12-19(31(34)35)11-16(22(20)33)13-26-27-21(32)14-37-24-29-28-23(15-7-9-17(25)10-8-15)30(24)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,26,27,32,33)/p+1
• InChIKey: WZZZUSVHEVXULF-UHFFFAOYSA-O
• XLogP: 3.87
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 4031515) is 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2-c2ccccc2)c1O.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is WZZZUSVHEVXULF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19ClN6O5S/c1-36-20-12-19(31(34)35)11-16(22(20)33)13-26-27-21(32)14-37-24-29-28-23(15-7-9-17(25)10-8-15)30(24)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,26,27,32,33)/p+1.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 539.98 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4031515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).