2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide

C19H16ClN5O3 — CID 7385869

About 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide

2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide (PubChem CID 7385869) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
• PubChem CID: 7385869
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4)[C@@H]3C2=O)cc1Cl
• InChI: InChI=1S/C19H16ClN5O3/c1-11-7-8-13(9-14(11)20)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m0/s1
• InChIKey: OJUPUFGIEMIFIK-IRXDYDNUSA-N
• XLogP: 2.58
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
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 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide (CID 7385869) is 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide is Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4)[C@@H]3C2=O)cc1Cl.

What is the InChIKey of 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide?

The InChIKey is OJUPUFGIEMIFIK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-7-8-13(9-14(11)20)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m0/s1.

What are the key properties of 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide?

2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide has a molecular weight of 397.82 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 7385869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).