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

C20H18ClN5O5 — CID 18590864

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

N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 18590864) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• PubChem CID: 18590864
• Molecular Formula: C20H18ClN5O5
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• SMILES: COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(Cl)ccc4OC)C3C2=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)22-14-9-11(21)3-8-15(14)31-2/h3-9,17-18H,10H2,1-2H3,(H,22,27)
• InChIKey: HLTLPJSXYXPNGE-UHFFFAOYSA-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 N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 18590864) is N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(Cl)ccc4OC)C3C2=O)cc1.

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

The InChIKey is HLTLPJSXYXPNGE-UHFFFAOYSA-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)22-14-9-11(21)3-8-15(14)31-2/h3-9,17-18H,10H2,1-2H3,(H,22,27).

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

N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]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 N-(5-chloro-2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 18590864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).