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

C19H16BrN5O3S — CID 98203688

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

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 98203688) has the molecular formula C19H16BrN5O3S and a molecular weight of 474.34 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-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 98203688
• Molecular Formula: C19H16BrN5O3S
• Molecular Weight: 474.34 g/mol
• Exact Mass: 473.02
• IUPAC Name: 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1
• InChI: InChI=1S/C19H16BrN5O3S/c1-29-14-4-2-3-12(9-14)21-15(26)10-24-17-16(22-23-24)18(27)25(19(17)28)13-7-5-11(20)6-8-13/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: OZMICUXHWQEQNY-DLBZAZTESA-N
• XLogP: 3.10
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.34
LogP ≤ 5	3.10
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-(3-methylsulfanylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 98203688) is 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)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-(3-methylsulfanylphenyl)acetamide?

The canonical SMILES for 2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1.

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

The InChIKey is OZMICUXHWQEQNY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16BrN5O3S/c1-29-14-4-2-3-12(9-14)21-15(26)10-24-17-16(22-23-24)18(27)25(19(17)28)13-7-5-11(20)6-8-13/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/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-(3-methylsulfanylphenyl)acetamide?

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 474.34 g/mol, XLogP of 3.10, 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-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 98203688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).