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

C18H15ClN4O2 — CID 7246062

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

(3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7246062) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 7246062
• Molecular Formula: C18H15ClN4O2
• Molecular Weight: 354.80 g/mol
• Exact Mass: 354.09
• IUPAC Name: (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: Cc1cccc(CN2N=N[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c1
• InChI: InChI=1S/C18H15ClN4O2/c1-11-5-4-6-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-8-3-2-7-13(14)19/h2-9,15-16H,10H2,1H3/t15-,16-/m0/s1
• InChIKey: UCZVHEAWABXTCR-HOTGVXAUSA-N
• XLogP: 3.14
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.80
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7246062) is (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(CN2N=N[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)c1.

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

The InChIKey is UCZVHEAWABXTCR-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-5-4-6-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-8-3-2-7-13(14)19/h2-9,15-16H,10H2,1H3/t15-,16-/m0/s1.

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

(3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 354.80 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7246062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).