2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C19H19N5O6S — CID 2977274

About 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 2977274) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 2977274
• Molecular Formula: C19H19N5O6S
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.11
• IUPAC Name: 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n[nH]2)c1
• InChI: InChI=1S/C19H19N5O6S/c1-28-12-4-5-15(16(9-12)24(26)27)20-17(25)10-31-19-21-18(22-23-19)11-6-13(29-2)8-14(7-11)30-3/h4-9H,10H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: MVJDCOFHSIGLJS-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 2977274) is 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n[nH]2)c1.

What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The InChIKey is MVJDCOFHSIGLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-28-12-4-5-15(16(9-12)24(26)27)20-17(25)10-31-19-21-18(22-23-19)11-6-13(29-2)8-14(7-11)30-3/h4-9H,10H2,1-3H3,(H,20,25)(H,21,22,23).

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

2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 445.46 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 2977274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).