N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H18N6O4S — CID 135606313

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135606313) has the molecular formula C23H18N6O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 135606313
• Molecular Formula: C23H18N6O4S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.11
• IUPAC Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)N/N=C/c1ccccc1O
• InChI: InChI=1S/C23H18N6O4S/c30-20-12-5-4-7-17(20)14-24-25-21(31)15-34-23-27-26-22(28(23)18-9-2-1-3-10-18)16-8-6-11-19(13-16)29(32)33/h1-14,30H,15H2,(H,25,31)/b24-14+
• InChIKey: NFHBGDJXAZAPPW-ZVHZXABRSA-N
• XLogP: 3.79
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135606313) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)N/N=C/c1ccccc1O.

What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NFHBGDJXAZAPPW-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N6O4S/c30-20-12-5-4-7-17(20)14-24-25-21(31)15-34-23-27-26-22(28(23)18-9-2-1-3-10-18)16-8-6-11-19(13-16)29(32)33/h1-14,30H,15H2,(H,25,31)/b24-14+.

What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135606313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).