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

C24H21ClN5O2S+ — CID 4292144

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 4292144) has the molecular formula C24H21ClN5O2S+ and a molecular weight of 478.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 4292144
• Molecular Formula: C24H21ClN5O2S+
• Molecular Weight: 478.99 g/mol
• Exact Mass: 478.11
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3O)[n+]2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H20ClN5O2S/c1-16-6-8-17(9-7-16)23-28-29-24(30(23)20-12-10-19(25)11-13-20)33-15-22(32)27-26-14-18-4-2-3-5-21(18)31/h2-14H,15H2,1H3,(H2,26,27,31,32)/p+1
• InChIKey: SALJPUOUZWDVIK-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide (CID 4292144) is 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is Cc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3O)[n+]2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is SALJPUOUZWDVIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClN5O2S/c1-16-6-8-17(9-7-16)23-28-29-24(30(23)20-12-10-19(25)11-13-20)33-15-22(32)27-26-14-18-4-2-3-5-21(18)31/h2-14H,15H2,1H3,(H2,26,27,31,32)/p+1.

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

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 478.99 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4292144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).