(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H20N4O4 — CID 92734537

About (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92734537) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 92734537
• Molecular Formula: C20H20N4O4
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.15
• IUPAC Name: (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccc(C)cc4)[C@H]3C2=O)cc1OC
• InChI: InChI=1S/C20H20N4O4/c1-12-4-6-13(7-5-12)11-23-18-17(21-22-23)19(25)24(20(18)26)14-8-9-15(27-2)16(10-14)28-3/h4-10,17-18H,11H2,1-3H3/t17-,18-/m1/s1
• InChIKey: IQIDBTPSMGTYLJ-QZTJIDSGSA-N
• XLogP: 2.51
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
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 (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92734537) is (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccc(C)cc4)[C@H]3C2=O)cc1OC.

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

The InChIKey is IQIDBTPSMGTYLJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-4-6-13(7-5-12)11-23-18-17(21-22-23)19(25)24(20(18)26)14-8-9-15(27-2)16(10-14)28-3/h4-10,17-18H,11H2,1-3H3/t17-,18-/m1/s1.

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

(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 380.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92734537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).