2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C21H20N8OS — CID 17076638

About 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 17076638) has the molecular formula C21H20N8OS and a molecular weight of 432.51 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-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 17076638
• Molecular Formula: C21H20N8OS
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.15
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2cccc3ccccc23)n1N)c1ccccn1
• InChI: InChI=1S/C21H20N8OS/c1-14(17-10-4-5-12-23-17)25-26-20-27-28-21(29(20)22)31-13-19(30)24-18-11-6-8-15-7-2-3-9-16(15)18/h2-12H,13,22H2,1H3,(H,24,30)(H,26,27)/b25-14+
• InChIKey: OXSFZTMGBYXWPP-AFUMVMLFSA-N
• XLogP: 3.11
• TPSA: 123.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 17076638) is 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2cccc3ccccc23)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-naphthalen-1-ylacetamide?

The InChIKey is OXSFZTMGBYXWPP-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-14(17-10-4-5-12-23-17)25-26-20-27-28-21(29(20)22)31-13-19(30)24-18-11-6-8-15-7-2-3-9-16(15)18/h2-12H,13,22H2,1H3,(H,24,30)(H,26,27)/b25-14+.

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-naphthalen-1-ylacetamide?

2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 432.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 17076638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).