2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C24H22N6O3S — CID 3138536

About 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 3138536) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 3138536
• Molecular Formula: C24H22N6O3S
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H22N6O3S/c1-17-11-13-18(14-12-17)25-15-22-27-28-24(29(22)19-7-3-2-4-8-19)34-16-23(31)26-20-9-5-6-10-21(20)30(32)33/h2-14,25H,15-16H2,1H3,(H,26,31)
• InChIKey: VVKPWVHZHDIKFR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 3138536) is 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1.

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

The InChIKey is VVKPWVHZHDIKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-17-11-13-18(14-12-17)25-15-22-27-28-24(29(22)19-7-3-2-4-8-19)34-16-23(31)26-20-9-5-6-10-21(20)30(32)33/h2-14,25H,15-16H2,1H3,(H,26,31).

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

2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 474.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).