(3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H15ClN4O2 — CID 92880017

About (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92880017) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 92880017
• Molecular Formula: C19H15ClN4O2
• Molecular Weight: 366.81 g/mol
• Exact Mass: 366.09
• IUPAC Name: (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H15ClN4O2/c20-13-5-2-6-15(10-13)24-17-16(21-22-24)18(25)23(19(17)26)14-8-7-11-3-1-4-12(11)9-14/h2,5-10,16-17H,1,3-4H2/t16-,17-/m1/s1
• InChIKey: SIPUHKWDYZCGDT-IAGOWNOFSA-N
• XLogP: 3.33
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.81
LogP ≤ 5	3.33
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 (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92880017) is (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2.

What is the InChIKey of (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is SIPUHKWDYZCGDT-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c20-13-5-2-6-15(10-13)24-17-16(21-22-24)18(25)23(19(17)26)14-8-7-11-3-1-4-12(11)9-14/h2,5-10,16-17H,1,3-4H2/t16-,17-/m1/s1.

What are the key properties of (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 366.81 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92880017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).