2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C23H24N8OS — CID 17047875

About 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 17047875) has the molecular formula C23H24N8OS and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 17047875
• Molecular Formula: C23H24N8OS
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.18
• IUPAC Name: 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
• SMILES: Cc1nn(C)cc1/C=N/NC(=O)CSc1nnc(CNc2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C23H24N8OS/c1-17-18(15-30(2)29-17)13-25-27-22(32)16-33-23-28-26-21(14-24-19-9-5-3-6-10-19)31(23)20-11-7-4-8-12-20/h3-13,15,24H,14,16H2,1-2H3,(H,27,32)/b25-13+
• InChIKey: IJYAHOZBANTAPD-DHRITJCHSA-N
• XLogP: 3.16
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 17047875) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)cc1/C=N/NC(=O)CSc1nnc(CNc2ccccc2)n1-c1ccccc1.

What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?

The InChIKey is IJYAHOZBANTAPD-DHRITJCHSA-N. The full InChI is InChI=1S/C23H24N8OS/c1-17-18(15-30(2)29-17)13-25-27-22(32)16-33-23-28-26-21(14-24-19-9-5-3-6-10-19)31(23)20-11-7-4-8-12-20/h3-13,15,24H,14,16H2,1-2H3,(H,27,32)/b25-13+.

What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 460.57 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 17047875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).