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

C18H15ClN4O3 — CID 7245869

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

(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245869) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 7245869
• Molecular Formula: C18H15ClN4O3
• Molecular Weight: 370.80 g/mol
• Exact Mass: 370.08
• IUPAC Name: (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(CN2N=N[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1
• InChI: InChI=1S/C18H15ClN4O3/c1-26-12-8-6-11(7-9-12)10-22-16-15(20-21-22)17(24)23(18(16)25)14-5-3-2-4-13(14)19/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
• InChIKey: SKYKQGPQVIMSDX-CVEARBPZSA-N
• XLogP: 2.84
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.80
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245869) is (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(CN2N=N[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]32)cc1.

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

The InChIKey is SKYKQGPQVIMSDX-CVEARBPZSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-26-12-8-6-11(7-9-12)10-22-16-15(20-21-22)17(24)23(18(16)25)14-5-3-2-4-13(14)19/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1.

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

(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 370.80 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).