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

C19H17ClN4O3 — CID 7246029

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

(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7246029) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 7246029
• Molecular Formula: C19H17ClN4O3
• Molecular Weight: 384.82 g/mol
• Exact Mass: 384.10
• IUPAC Name: (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C)c4)[C@H]3C2=O)cc1Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-11-4-3-5-12(8-11)10-23-17-16(21-22-23)18(25)24(19(17)26)13-6-7-15(27-2)14(20)9-13/h3-9,16-17H,10H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LOFJDGUDIWWKEU-DLBZAZTESA-N
• XLogP: 3.15
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.82
LogP ≤ 5	3.15
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 (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7246029) is (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3N=NN(Cc4cccc(C)c4)[C@H]3C2=O)cc1Cl.

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

The InChIKey is LOFJDGUDIWWKEU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-4-3-5-12(8-11)10-23-17-16(21-22-23)18(25)24(19(17)26)13-6-7-15(27-2)14(20)9-13/h3-9,16-17H,10H2,1-2H3/t16-,17+/m0/s1.

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

(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 384.82 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7246029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).