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

C19H17ClN4O4 — CID 51426668

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

(3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 51426668) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 51426668
• Molecular Formula: C19H17ClN4O4
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.09
• IUPAC Name: (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(Cl)c4)[C@H]3C2=O)cc1OC
• InChI: InChI=1S/C19H17ClN4O4/c1-27-14-7-6-13(9-15(14)28-2)24-18(25)16-17(19(24)26)23(22-21-16)10-11-4-3-5-12(20)8-11/h3-9,16-17H,10H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KJWXBROZRVDROM-DLBZAZTESA-N
• XLogP: 2.85
• 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	400.82
LogP ≤ 5	2.85
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,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 51426668) is (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(Cl)c4)[C@H]3C2=O)cc1OC.

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

The InChIKey is KJWXBROZRVDROM-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-27-14-7-6-13(9-15(14)28-2)24-18(25)16-17(19(24)26)23(22-21-16)10-11-4-3-5-12(20)8-11/h3-9,16-17H,10H2,1-2H3/t16-,17+/m0/s1.

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

(3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 400.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[(3-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 51426668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).