(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H18N4O3 — CID 98185704

About (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98185704) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98185704
• Molecular Formula: C19H18N4O3
• Molecular Weight: 350.38 g/mol
• Exact Mass: 350.14
• IUPAC Name: (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cccc(OC)c3)C2=O)cc1
• InChI: InChI=1S/C19H18N4O3/c1-3-12-7-9-13(10-8-12)22-18(24)16-17(19(22)25)23(21-20-16)14-5-4-6-15(11-14)26-2/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
• InChIKey: WPMHZJKBDGKCQS-SJORKVTESA-N
• XLogP: 2.76
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.38
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
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 (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98185704) is (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3c3cccc(OC)c3)C2=O)cc1.

What is the InChIKey of (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is WPMHZJKBDGKCQS-SJORKVTESA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-12-7-9-13(10-8-12)22-18(24)16-17(19(22)25)23(21-20-16)14-5-4-6-15(11-14)26-2/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 350.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98185704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).