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

C22H23N5O3 — CID 7385837

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

2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 7385837) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 7385837
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)c(C)c4)[C@H]3C2=O)c1
• InChI: InChI=1S/C22H23N5O3/c1-12-7-13(2)9-17(8-12)27-21(29)19-20(22(27)30)26(25-24-19)11-18(28)23-16-6-5-14(3)15(4)10-16/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m0/s1
• InChIKey: QAFWRVAAORDHAS-VQTJNVASSA-N
• XLogP: 2.85
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.85
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-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 7385837) is 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1cc(C)cc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)c(C)c4)[C@H]3C2=O)c1.

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

The InChIKey is QAFWRVAAORDHAS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12-7-13(2)9-17(8-12)27-21(29)19-20(22(27)30)26(25-24-19)11-18(28)23-16-6-5-14(3)15(4)10-16/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m0/s1.

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

2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 7385837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).