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

C20H18ClN5O5 — CID 41170965

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

2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 41170965) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 41170965
• Molecular Formula: C20H18ClN5O5
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.10
• IUPAC Name: 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1OC
• InChI: InChI=1S/C20H18ClN5O5/c1-30-14-8-5-12(9-15(14)31-2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)13-6-3-11(21)4-7-13/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
• InChIKey: JWADTHIWEUFOBB-MSOLQXFVSA-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,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 41170965) is 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1OC.

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

The InChIKey is JWADTHIWEUFOBB-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-30-14-8-5-12(9-15(14)31-2)22-16(27)10-25-18-17(23-24-25)19(28)26(20(18)29)13-6-3-11(21)4-7-13/h3-9,17-18H,10H2,1-2H3,(H,22,27)/t17-,18+/m1/s1.

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

2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)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,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 41170965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).