methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

C20H16ClN5O5 — CID 98310675

About methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 98310675) has the molecular formula C20H16ClN5O5 and a molecular weight of 441.83 g/mol. Its IUPAC name is methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
• PubChem CID: 98310675
• Molecular Formula: C20H16ClN5O5
• Molecular Weight: 441.83 g/mol
• Exact Mass: 441.08
• IUPAC Name: methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C20H16ClN5O5/c1-31-20(30)13-4-2-3-5-14(13)22-15(27)10-25-17-16(23-24-25)18(28)26(19(17)29)12-8-6-11(21)7-9-12/h2-9,16-17H,10H2,1H3,(H,22,27)/t16-,17-/m0/s1
• InChIKey: SOKOTAMBDGNLTM-IRXDYDNUSA-N
• XLogP: 2.06
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.83
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (CID 98310675) is methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21.

What is the InChIKey of methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?

The InChIKey is SOKOTAMBDGNLTM-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16ClN5O5/c1-31-20(30)13-4-2-3-5-14(13)22-15(27)10-25-17-16(23-24-25)18(28)26(19(17)29)12-8-6-11(21)7-9-12/h2-9,16-17H,10H2,1H3,(H,22,27)/t16-,17-/m0/s1.

What are the key properties of methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?

methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 441.83 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98310675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).