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

C20H18ClN5O5 — CID 98175436

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

2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 98175436) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• PubChem CID: 98175436
• Molecular Formula: C20H18ClN5O5
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.10
• IUPAC Name: 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(Cl)c4)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C20H18ClN5O5/c1-30-13-6-4-12(5-7-13)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-11-3-8-15(31-2)14(21)9-11/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: JEAMLODEPAPNNB-ROUUACIJSA-N
• XLogP: 2.29
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.85
LogP ≤ 5	2.29
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 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 98175436) is 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(Cl)c4)[C@@H]3C2=O)cc1.

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

The InChIKey is JEAMLODEPAPNNB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-30-13-6-4-12(5-7-13)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-11-3-8-15(31-2)14(21)9-11/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18-/m0/s1.

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

2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 443.85 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 98175436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).