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

C26H27N7O2S — CID 17075801

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

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 17075801) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 17075801
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)n2N)cc1C
• InChI: InChI=1S/C26H27N7O2S/c1-18-12-13-22(14-19(18)2)29-24(34)17-36-26-32-31-25(33(26)27)30-28-15-21-10-6-7-11-23(21)35-16-20-8-4-3-5-9-20/h3-15H,16-17,27H2,1-2H3,(H,29,34)(H,30,31)/b28-15+
• InChIKey: AKEAHXKELONKOL-RWPZCVJISA-N
• XLogP: 4.36
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.36
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-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 17075801) is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)n2N)cc1C.

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

The InChIKey is AKEAHXKELONKOL-RWPZCVJISA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-18-12-13-22(14-19(18)2)29-24(34)17-36-26-32-31-25(33(26)27)30-28-15-21-10-6-7-11-23(21)35-16-20-8-4-3-5-9-20/h3-15H,16-17,27H2,1-2H3,(H,29,34)(H,30,31)/b28-15+.

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

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 501.62 g/mol, XLogP of 4.36, 10 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-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 17075801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).