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

C22H22ClN5O4 — CID 41171210

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

2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 41171210) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide
• PubChem CID: 41171210
• Molecular Formula: C22H22ClN5O4
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.14
• IUPAC Name: 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide
• SMILES: CCc1cccc(C)c1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]21
• InChI: InChI=1S/C22H22ClN5O4/c1-4-13-7-5-6-12(2)18(13)24-17(29)11-27-20-19(25-26-27)21(30)28(22(20)31)14-8-9-16(32-3)15(23)10-14/h5-10,19-20H,4,11H2,1-3H3,(H,24,29)/t19-,20-/m0/s1
• InChIKey: HMPPVNWBTLSFMB-PMACEKPBSA-N
• XLogP: 3.15
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 41171210) is 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=O)[C@H]21.

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

The InChIKey is HMPPVNWBTLSFMB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-4-13-7-5-6-12(2)18(13)24-17(29)11-27-20-19(25-26-27)21(30)28(22(20)31)14-8-9-16(32-3)15(23)10-14/h5-10,19-20H,4,11H2,1-3H3,(H,24,29)/t19-,20-/m0/s1.

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

2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 455.90 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 41171210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).