2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide

C19H21N5OS — CID 1457323

About 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide

2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 1457323) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 1457323
• Molecular Formula: C19H21N5OS
• Molecular Weight: 367.48 g/mol
• Exact Mass: 367.15
• IUPAC Name: 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3N)n2C)c1
• InChI: InChI=1S/C19H21N5OS/c1-12-8-9-13(2)16(10-12)21-17(25)11-26-19-23-22-18(24(19)3)14-6-4-5-7-15(14)20/h4-10H,11,20H2,1-3H3,(H,21,25)
• InChIKey: MBCMZKFIVBRDPD-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide (CID 1457323) is 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3N)n2C)c1.

What is the InChIKey of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?

The InChIKey is MBCMZKFIVBRDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-12-8-9-13(2)16(10-12)21-17(25)11-26-19-23-22-18(24(19)3)14-6-4-5-7-15(14)20/h4-10H,11,20H2,1-3H3,(H,21,25).

What are the key properties of 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide?

2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 367.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 1457323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).