(3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C21H18N6O4 — CID 94199237

About (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 94199237) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 94199237
• Molecular Formula: C21H18N6O4
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.14
• IUPAC Name: (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1cccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(C)cc5)no4)[C@H]3C2=O)c1
• InChI: InChI=1S/C21H18N6O4/c1-12-6-8-13(9-7-12)19-22-16(31-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)14-4-3-5-15(10-14)30-2/h3-10,17-18H,11H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KCNAULWKOJZNHC-QZTJIDSGSA-N
• XLogP: 2.55
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 94199237) is (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(C)cc5)no4)[C@H]3C2=O)c1.

What is the InChIKey of (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is KCNAULWKOJZNHC-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-12-6-8-13(9-7-12)19-22-16(31-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)14-4-3-5-15(10-14)30-2/h3-10,17-18H,11H2,1-2H3/t17-,18-/m1/s1.

What are the key properties of (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 418.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 94199237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).