2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

C21H25N7O4S — CID 17048656

About 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 17048656) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 17048656
• Molecular Formula: C21H25N7O4S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2ccc(OC)c(OC)c2)n1N
• InChI: InChI=1S/C21H25N7O4S/c1-4-32-16-8-6-5-7-15(16)24-19(29)13-33-21-27-26-20(28(21)22)25-23-12-14-9-10-17(30-2)18(11-14)31-3/h5-12H,4,13,22H2,1-3H3,(H,24,29)(H,25,26)/b23-12+
• InChIKey: YYSCYUPNXVIGLC-FSJBWODESA-N
• XLogP: 2.58
• TPSA: 137.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide (CID 17048656) is 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2ccc(OC)c(OC)c2)n1N.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

The InChIKey is YYSCYUPNXVIGLC-FSJBWODESA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-4-32-16-8-6-5-7-15(16)24-19(29)13-33-21-27-26-20(28(21)22)25-23-12-14-9-10-17(30-2)18(11-14)31-3/h5-12H,4,13,22H2,1-3H3,(H,24,29)(H,25,26)/b23-12+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 471.54 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 17048656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).