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

C21H17ClN6O5 — CID 51630584

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

(3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 51630584) has the molecular formula C21H17ClN6O5 and a molecular weight of 468.86 g/mol. Its IUPAC name is (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 51630584
• Molecular Formula: C21H17ClN6O5
• Molecular Weight: 468.86 g/mol
• Exact Mass: 468.09
• IUPAC Name: (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)c1
• InChI: InChI=1S/C21H17ClN6O5/c1-31-14-7-13(8-15(9-14)32-2)28-20(29)17-18(21(28)30)27(26-24-17)10-16-23-19(25-33-16)11-3-5-12(22)6-4-11/h3-9,17-18H,10H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QYTJKXNYABOYMD-ZWKOTPCHSA-N
• XLogP: 2.90
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.86
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 51630584) is (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)c1.

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

The InChIKey is QYTJKXNYABOYMD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H17ClN6O5/c1-31-14-7-13(8-15(9-14)32-2)28-20(29)17-18(21(28)30)27(26-24-17)10-16-23-19(25-33-16)11-3-5-12(22)6-4-11/h3-9,17-18H,10H2,1-2H3/t17-,18+/m0/s1.

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

(3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 468.86 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 51630584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).