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

C20H20N4O5 — CID 98175917

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

(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98175917) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98175917
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1cccc(CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C20H20N4O5/c1-27-14-6-4-5-12(9-14)11-23-18-17(21-22-23)19(25)24(20(18)26)13-7-8-15(28-2)16(10-13)29-3/h4-10,17-18H,11H2,1-3H3/t17-,18-/m0/s1
• InChIKey: LLDMVHYVNKTKHH-ROUUACIJSA-N
• XLogP: 2.21
• TPSA: 93.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98175917) is (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cccc(CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)c1.

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

The InChIKey is LLDMVHYVNKTKHH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-27-14-6-4-5-12(9-14)11-23-18-17(21-22-23)19(25)24(20(18)26)13-7-8-15(28-2)16(10-13)29-3/h4-10,17-18H,11H2,1-3H3/t17-,18-/m0/s1.

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

(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 396.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98175917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).