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

C25H24N5O2S+ — CID 135651090

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

2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135651090) has the molecular formula C25H24N5O2S+ and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 135651090
• Molecular Formula: C25H24N5O2S+
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3ccccc3O)[n+]2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H23N5O2S/c1-17-7-11-19(12-8-17)24-28-29-25(30(24)21-13-9-18(2)10-14-21)33-16-23(32)27-26-15-20-5-3-4-6-22(20)31/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1
• InChIKey: UMDPZABEYDKKBY-UHFFFAOYSA-O
• XLogP: 3.92
• 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	458.57
LogP ≤ 5	3.92
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-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135651090) is 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is Cc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3ccccc3O)[n+]2-c2ccc(C)cc2)cc1.

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

The InChIKey is UMDPZABEYDKKBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O2S/c1-17-7-11-19(12-8-17)24-28-29-25(30(24)21-13-9-18(2)10-14-21)33-16-23(32)27-26-15-20-5-3-4-6-22(20)31/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1.

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

2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 458.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135651090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).