2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide

C24H23N5OS2 — CID 1388445

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide (PubChem CID 1388445) has the molecular formula C24H23N5OS2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide
• PubChem CID: 1388445
• Molecular Formula: C24H23N5OS2
• Molecular Weight: 461.62 g/mol
• Exact Mass: 461.13
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1cccs1
• InChI: InChI=1S/C24H23N5OS2/c1-16-6-10-19(11-7-16)23-27-28-24(29(23)20-12-8-17(2)9-13-20)32-15-22(30)26-25-18(3)21-5-4-14-31-21/h4-14H,15H2,1-3H3,(H,26,30)
• InChIKey: LHVDZFGAXBDUQL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide (CID 1388445) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide.

What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide?

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)c1cccs1.

What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide?

The InChIKey is LHVDZFGAXBDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS2/c1-16-6-10-19(11-7-16)23-27-28-24(29(23)20-12-8-17(2)9-13-20)32-15-22(30)26-25-18(3)21-5-4-14-31-21/h4-14H,15H2,1-3H3,(H,26,30).

What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide?

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide has a molecular weight of 461.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethylideneamino)acetamide is sourced from PubChem (CID 1388445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).