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

C21H18N6O3S — CID 98188498

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

(3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98188498) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98188498
• Molecular Formula: C21H18N6O3S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.12
• IUPAC Name: (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CSc1cccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@H]3C2=O)c1
• InChI: InChI=1S/C21H18N6O3S/c1-12-6-3-4-9-15(12)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)13-7-5-8-14(10-13)31-2/h3-10,17-18H,11H2,1-2H3/t17-,18+/m0/s1
• InChIKey: QVBYYFDMVAMIJI-ZWKOTPCHSA-N
• XLogP: 3.26
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98188498) is (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CSc1cccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5C)no4)[C@H]3C2=O)c1.

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

The InChIKey is QVBYYFDMVAMIJI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12-6-3-4-9-15(12)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)13-7-5-8-14(10-13)31-2/h3-10,17-18H,11H2,1-2H3/t17-,18+/m0/s1.

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

(3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 434.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98188498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).