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

C19H16ClN5O3 — CID 2135702

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

2-[(3aS,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2135702) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3-chlorophenyl)-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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 2135702
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: 2-[(3aS,6aR)-5-(3-chlorophenyl)-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(c4cccc(Cl)c4)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C19H16ClN5O3/c1-11-5-7-13(8-6-11)21-15(26)10-24-17-16(22-23-24)18(27)25(19(17)28)14-4-2-3-12(20)9-14/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m1/s1
• InChIKey: HMEFWBBNVCXWGL-SJORKVTESA-N
• XLogP: 2.58
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	2.58
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-chlorophenyl)-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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide (CID 2135702) is 2-[(3aS,6aR)-5-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(c4cccc(Cl)c4)C(=O)[C@H]32)cc1.

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

The InChIKey is HMEFWBBNVCXWGL-SJORKVTESA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-5-7-13(8-6-11)21-15(26)10-24-17-16(22-23-24)18(27)25(19(17)28)14-4-2-3-12(20)9-14/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17+/m1/s1.

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

2-[(3aS,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 397.82 g/mol, XLogP of 2.58, 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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2135702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).