2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C18H19N7OS — CID 17048068

About 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 17048068) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 17048068
• Molecular Formula: C18H19N7OS
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.14
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3)n2N)c1
• InChI: InChI=1S/C18H19N7OS/c1-13-6-5-9-15(10-13)21-16(26)12-27-18-24-23-17(25(18)19)22-20-11-14-7-3-2-4-8-14/h2-11H,12,19H2,1H3,(H,21,26)(H,22,23)/b20-11+
• InChIKey: NBYCPSDTDATQRY-RGVLZGJSSA-N
• XLogP: 2.48
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 17048068) is 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3)n2N)c1.

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

The InChIKey is NBYCPSDTDATQRY-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-13-6-5-9-15(10-13)21-16(26)12-27-18-24-23-17(25(18)19)22-20-11-14-7-3-2-4-8-14/h2-11H,12,19H2,1H3,(H,21,26)(H,22,23)/b20-11+.

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

2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 381.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 17048068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).