2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide

C21H21N5O3 — CID 7246175

About 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide

2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 7246175) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 7246175
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C21H21N5O3/c1-12-4-7-15(8-5-12)22-17(27)11-25-19-18(23-24-25)20(28)26(21(19)29)16-9-6-13(2)14(3)10-16/h4-10,18-19H,11H2,1-3H3,(H,22,27)/t18-,19+/m1/s1
• InChIKey: YTNTXHKIGHUMTN-MOPGFXCFSA-N
• XLogP: 2.54
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 7246175) is 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1.

What is the InChIKey of 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is YTNTXHKIGHUMTN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-4-7-15(8-5-12)22-17(27)11-25-19-18(23-24-25)20(28)26(21(19)29)16-9-6-13(2)14(3)10-16/h4-10,18-19H,11H2,1-3H3,(H,22,27)/t18-,19+/m1/s1.

What are the key properties of 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide?

2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7246175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).