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

C18H18N8O3S — CID 55426643

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (PubChem CID 55426643) has the molecular formula C18H18N8O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
• PubChem CID: 55426643
• Molecular Formula: C18H18N8O3S
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
• SMILES: Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)n2N)n1
• InChI: InChI=1S/C18H18N8O3S/c1-9-6-10(2)26(23-9)17-21-22-18(25(17)19)30-8-14(27)20-11-4-5-12-13(7-11)16(29)24(3)15(12)28/h4-7H,8,19H2,1-3H3,(H,20,27)
• InChIKey: GUDYQDXDAJUGSU-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 141.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide (CID 55426643) is 2-[[4-amino-5-(3,5-dimethylpyrazol-1-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-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide?

The canonical SMILES for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)n2N)n1.

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

The InChIKey is GUDYQDXDAJUGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3S/c1-9-6-10(2)26(23-9)17-21-22-18(25(17)19)30-8-14(27)20-11-4-5-12-13(7-11)16(29)24(3)15(12)28/h4-7H,8,19H2,1-3H3,(H,20,27).

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

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide has a molecular weight of 426.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide is sourced from PubChem (CID 55426643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).