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

C26H26N5O3S+ — CID 4649542

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

N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 4649542) has the molecular formula C26H26N5O3S+ and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 4649542
• Molecular Formula: C26H26N5O3S+
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.18
• IUPAC Name: N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(OC)cc2)[n+]1-c1ccccc1)c1ccc(O)cc1
• InChI: InChI=1S/C26H25N5O3S/c1-3-23(18-9-13-21(32)14-10-18)27-28-24(33)17-35-26-30-29-25(19-11-15-22(34-2)16-12-19)31(26)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)/p+1
• InChIKey: FJNHJCOSVGLIPH-UHFFFAOYSA-O
• XLogP: 4.09
• TPSA: 103.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 4649542) is N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is CCC(=NNC(=O)CSc1n[nH]c(-c2ccc(OC)cc2)[n+]1-c1ccccc1)c1ccc(O)cc1.

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

The InChIKey is FJNHJCOSVGLIPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N5O3S/c1-3-23(18-9-13-21(32)14-10-18)27-28-24(33)17-35-26-30-29-25(19-11-15-22(34-2)16-12-19)31(26)20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H2,27,28,32,33)/p+1.

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

N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4649542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).