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

C23H19N6O4S+ — CID 135650958

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

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 135650958) has the molecular formula C23H19N6O4S+ and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 135650958
• Molecular Formula: C23H19N6O4S+
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.12
• IUPAC Name: N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1n[nH]c(-c2cccc([N+](=O)[O-])c2)[n+]1-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/h1-14H,15H2,(H2,24,25,30,31)/p+1
• InChIKey: IDSQYHJETWGEGJ-UHFFFAOYSA-O
• XLogP: 3.21
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 135650958) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2cccc([N+](=O)[O-])c2)[n+]1-c1ccccc1)N/N=C/c1ccccc1O.

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

The InChIKey is IDSQYHJETWGEGJ-UHFFFAOYSA-O. 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/h1-14H,15H2,(H2,24,25,30,31)/p+1.

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

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 475.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135650958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).