2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C19H20N8O3S — CID 17076673

About 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 17076673) has the molecular formula C19H20N8O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 17076673
• Molecular Formula: C19H20N8O3S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.14
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N)c1ccccn1
• InChI: InChI=1S/C19H20N8O3S/c1-12(14-4-2-3-7-21-14)23-24-18-25-26-19(27(18)20)31-11-17(28)22-13-5-6-15-16(10-13)30-9-8-29-15/h2-7,10H,8-9,11,20H2,1H3,(H,22,28)(H,24,25)/b23-12+
• InChIKey: AREVLIAVPAGUCP-FSJBWODESA-N
• XLogP: 1.73
• TPSA: 141.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	1.73
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-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 17076673) is 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N)c1ccccn1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is AREVLIAVPAGUCP-FSJBWODESA-N. The full InChI is InChI=1S/C19H20N8O3S/c1-12(14-4-2-3-7-21-14)23-24-18-25-26-19(27(18)20)31-11-17(28)22-13-5-6-15-16(10-13)30-9-8-29-15/h2-7,10H,8-9,11,20H2,1H3,(H,22,28)(H,24,25)/b23-12+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 440.49 g/mol, XLogP of 1.73, 7 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-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 17076673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).