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

C21H23Cl2N7OS — CID 17049532

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

2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (PubChem CID 17049532) has the molecular formula C21H23Cl2N7OS and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• PubChem CID: 17049532
• Molecular Formula: C21H23Cl2N7OS
• Molecular Weight: 492.44 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• SMILES: CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(Cl)cc3Cl)n2N)cc1
• InChI: InChI=1S/C21H23Cl2N7OS/c1-3-13(2)14-5-8-17(9-6-14)26-19(31)12-32-21-29-28-20(30(21)24)27-25-11-15-4-7-16(22)10-18(15)23/h4-11,13H,3,12,24H2,1-2H3,(H,26,31)(H,27,28)/b25-11+
• InChIKey: PRFCVNLGGDIGDB-OPEKNORGSA-N
• XLogP: 4.99
• TPSA: 110.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.44
LogP ≤ 5	4.99
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-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (CID 17049532) is 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is CCC(C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(Cl)cc3Cl)n2N)cc1.

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

The InChIKey is PRFCVNLGGDIGDB-OPEKNORGSA-N. The full InChI is InChI=1S/C21H23Cl2N7OS/c1-3-13(2)14-5-8-17(9-6-14)26-19(31)12-32-21-29-28-20(30(21)24)27-25-11-15-4-7-16(22)10-18(15)23/h4-11,13H,3,12,24H2,1-2H3,(H,26,31)(H,27,28)/b25-11+.

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

2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide has a molecular weight of 492.44 g/mol, XLogP of 4.99, 9 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-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is sourced from PubChem (CID 17049532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).