2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

C25H20N6O3S — CID 32794168

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 32794168) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
• PubChem CID: 32794168
• Molecular Formula: C25H20N6O3S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.13
• IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
• SMILES: CN1C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc2C1=O
• InChI: InChI=1S/C25H20N6O3S/c1-30-23(33)19-10-9-18(12-20(19)24(30)34)27-21(32)15-35-25-29-28-22(17-8-5-11-26-13-17)31(25)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,27,32)
• InChIKey: WPNVQFXPIUCMQA-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?

The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (CID 32794168) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is CN1C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc2C1=O.

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

The InChIKey is WPNVQFXPIUCMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c1-30-23(33)19-10-9-18(12-20(19)24(30)34)27-21(32)15-35-25-29-28-22(17-8-5-11-26-13-17)31(25)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,27,32).

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 484.54 g/mol, XLogP of 3.35, 7 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-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 32794168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).