2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate

C24H19ClN6O5S — CID 46924586

About 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate

2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate (PubChem CID 46924586) has the molecular formula C24H19ClN6O5S and a molecular weight of 538.97 g/mol. Its IUPAC name is 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

• Compound Name: 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
• PubChem CID: 46924586
• Molecular Formula: C24H19ClN6O5S
• Molecular Weight: 538.97 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate
• SMILES: COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2-c2ccccc2)c1[O-]
• 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)
• InChIKey: WZZZUSVHEVXULF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.97
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?

The IUPAC name of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate (CID 46924586) is 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate.

What is the SMILES notation for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?

The canonical SMILES for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)[n+]2-c2ccccc2)c1[O-].

What is the InChIKey of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?

The InChIKey is WZZZUSVHEVXULF-UHFFFAOYSA-N. 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).

What are the key properties of 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate?

2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 538.97 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 46924586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).