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

C27H28N5O5S+ — CID 3951261

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

N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 3951261) has the molecular formula C27H28N5O5S+ and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• PubChem CID: 3951261
• Molecular Formula: C27H28N5O5S+
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(-c2[nH]nc(SCC(=O)NN=C(C)c3ccccc3O)[n+]2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C27H27N5O5S/c1-17(20-12-8-9-13-21(20)33)28-29-24(34)16-38-27-31-30-26(32(27)19-10-6-5-7-11-19)18-14-22(35-2)25(37-4)23(15-18)36-3/h5-15H,16H2,1-4H3,(H2,28,29,33,34)/p+1
• InChIKey: QHACWWQCYPFKNW-UHFFFAOYSA-O
• XLogP: 3.72
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.72
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': '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-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (CID 3951261) is N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is COc1cc(-c2[nH]nc(SCC(=O)NN=C(C)c3ccccc3O)[n+]2-c2ccccc2)cc(OC)c1OC.

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

The InChIKey is QHACWWQCYPFKNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N5O5S/c1-17(20-12-8-9-13-21(20)33)28-29-24(34)16-38-27-31-30-26(32(27)19-10-6-5-7-11-19)18-14-22(35-2)25(37-4)23(15-18)36-3/h5-15H,16H2,1-4H3,(H2,28,29,33,34)/p+1.

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

N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 534.62 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3951261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).