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

C19H18N4O3 — CID 92766508

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

(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92766508) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 92766508
• Molecular Formula: C19H18N4O3
• Molecular Weight: 350.38 g/mol
• Exact Mass: 350.14
• IUPAC Name: (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1cccc(N2C(=O)[C@@H]3N=NN(c4cc(C)cc(C)c4)[C@H]3C2=O)c1
• InChI: InChI=1S/C19H18N4O3/c1-11-7-12(2)9-14(8-11)23-17-16(20-21-23)18(24)22(19(17)25)13-5-4-6-15(10-13)26-3/h4-10,16-17H,1-3H3/t16-,17-/m1/s1
• InChIKey: DIHZGIPQQNGOFB-IAGOWNOFSA-N
• XLogP: 2.81
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.38
LogP ≤ 5	2.81
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 (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92766508) is (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cccc(N2C(=O)[C@@H]3N=NN(c4cc(C)cc(C)c4)[C@H]3C2=O)c1.

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

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

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

(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 350.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92766508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).