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

C21H20ClN5O5 — CID 20852292

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20852292) has the molecular formula C21H20ClN5O5 and a molecular weight of 457.87 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• PubChem CID: 20852292
• Molecular Formula: C21H20ClN5O5
• Molecular Weight: 457.87 g/mol
• Exact Mass: 457.12
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
• SMILES: COc1cc(OC)c(NC(=O)CN2N=NC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1Cl
• InChI: InChI=1S/C21H20ClN5O5/c1-11-4-6-12(7-5-11)27-20(29)18-19(21(27)30)26(25-24-18)10-17(28)23-14-8-13(22)15(31-2)9-16(14)32-3/h4-9,18-19H,10H2,1-3H3,(H,23,28)
• InChIKey: HKXHCQCIKBKQQA-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.87
LogP ≤ 5	2.60
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-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20852292) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

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

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is COc1cc(OC)c(NC(=O)CN2N=NC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1Cl.

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

The InChIKey is HKXHCQCIKBKQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5/c1-11-4-6-12(7-5-11)27-20(29)18-19(21(27)30)26(25-24-18)10-17(28)23-14-8-13(22)15(31-2)9-16(14)32-3/h4-9,18-19H,10H2,1-3H3,(H,23,28).

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 457.87 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20852292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).