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

C22H18ClN5O3 — CID 92707857

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

(3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92707857) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 92707857
• Molecular Formula: C22H18ClN5O3
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.11
• IUPAC Name: (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1ccccc1-c1nc(CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c(C)o1
• InChI: InChI=1S/C22H18ClN5O3/c1-12-6-3-4-9-16(12)20-24-17(13(2)31-20)11-27-19-18(25-26-27)21(29)28(22(19)30)15-8-5-7-14(23)10-15/h3-10,18-19H,11H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ZNLVYYMBRSIKBG-MOPGFXCFSA-N
• XLogP: 4.11
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	4.11
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 (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92707857) is (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccccc1-c1nc(CN2N=N[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)c(C)o1.

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

The InChIKey is ZNLVYYMBRSIKBG-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-12-6-3-4-9-16(12)20-24-17(13(2)31-20)11-27-19-18(25-26-27)21(29)28(22(19)30)15-8-5-7-14(23)10-15/h3-10,18-19H,11H2,1-2H3/t18-,19+/m1/s1.

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

(3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 435.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92707857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).