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

C20H18BrN5O4 — CID 98203695

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

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 98203695) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 98203695
• Molecular Formula: C20H18BrN5O4
• Molecular Weight: 472.30 g/mol
• Exact Mass: 471.05
• IUPAC Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COc1ccc(C)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21
• InChI: InChI=1S/C20H18BrN5O4/c1-11-3-8-15(30-2)14(9-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)13-6-4-12(21)5-7-13/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: MZBPSPSMRDRNOP-ZWKOTPCHSA-N
• XLogP: 2.70
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.30
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 98203695) is 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21.

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

The InChIKey is MZBPSPSMRDRNOP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c1-11-3-8-15(30-2)14(9-11)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)13-6-4-12(21)5-7-13/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m0/s1.

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

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 472.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 98203695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).