2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide

C21H22N6O2S — CID 56840301

About 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide (PubChem CID 56840301) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide
• PubChem CID: 56840301
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide
• SMILES: CC(=O)C/C(C)=N/NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1
• InChI: InChI=1S/C21H22N6O2S/c1-15(12-16(2)28)23-24-19(29)14-30-21-26-25-20(18-10-6-7-11-22-18)27(21)13-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3,(H,24,29)/b23-15+
• InChIKey: HGSNFIQYPUDOOO-HZHRSRAPSA-N
• XLogP: 2.95
• TPSA: 102.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
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-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide?

The IUPAC name of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide (CID 56840301) is 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide is CC(=O)C/C(C)=N/NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1.

What is the InChIKey of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide?

The InChIKey is HGSNFIQYPUDOOO-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-15(12-16(2)28)23-24-19(29)14-30-21-26-25-20(18-10-6-7-11-22-18)27(21)13-17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3,(H,24,29)/b23-15+.

What are the key properties of 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide?

2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-4-oxopentan-2-ylideneamino]acetamide is sourced from PubChem (CID 56840301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).