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

C22H19ClN6O3 — CID 98188453

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

(3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98188453) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98188453
• Molecular Formula: C22H19ClN6O3
• Molecular Weight: 450.89 g/mol
• Exact Mass: 450.12
• IUPAC Name: (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]43)n2)cc1C
• InChI: InChI=1S/C22H19ClN6O3/c1-11-4-6-14(8-13(11)3)20-24-17(32-26-20)10-28-19-18(25-27-28)21(30)29(22(19)31)15-7-5-12(2)16(23)9-15/h4-9,18-19H,10H2,1-3H3/t18-,19-/m0/s1
• InChIKey: XUFXXRQDOCVPDC-OALUTQOASA-N
• XLogP: 3.81
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.89
LogP ≤ 5	3.81
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-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98188453) is (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)[C@H]43)n2)cc1C.

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

The InChIKey is XUFXXRQDOCVPDC-OALUTQOASA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-11-4-6-14(8-13(11)3)20-24-17(32-26-20)10-28-19-18(25-27-28)21(30)29(22(19)31)15-7-5-12(2)16(23)9-15/h4-9,18-19H,10H2,1-3H3/t18-,19-/m0/s1.

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

(3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 450.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(3-chloro-4-methylphenyl)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98188453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).