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

C26H23N5O5 — CID 20855388

IUPAC2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)C3C2=O)cc1
InChIInChI=1S/C26H23N5O5/c1-2-35-19-14-10-18(11-15-19)31-25(33)23-24(26(31)34)30(29-28-23)16-22(32)27-17-8-12-21(13-9-17)36-20-6-4-3-5-7-20/h3-15,23-24H,2,16H2,1H3,(H,27,32)
InChIKeyCRFLPKDXODINNQ-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.81
Rot. Bonds8

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

2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 20855388) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID20855388
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC Name2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)C3C2=O)cc1
InChIInChI=1S/C26H23N5O5/c1-2-35-19-14-10-18(11-15-19)31-25(33)23-24(26(31)34)30(29-28-23)16-22(32)27-17-8-12-21(13-9-17)36-20-6-4-3-5-7-20/h3-15,23-24H,2,16H2,1H3,(H,27,32)
InChIKeyCRFLPKDXODINNQ-UHFFFAOYSA-N
XLogP3.81
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 51469065
2-[(3aS,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7245498
2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20852300
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98204108
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 41171283
2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98175668
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 18591259
2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 51426654
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 92762730
2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 71821101
2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 98175753
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (CID 20855388) is 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is CCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)C3C2=O)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is CRFLPKDXODINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-2-35-19-14-10-18(11-15-19)31-25(33)23-24(26(31)34)30(29-28-23)16-22(32)27-17-8-12-21(13-9-17)36-20-6-4-3-5-7-20/h3-15,23-24H,2,16H2,1H3,(H,27,32).
What are the key properties of 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 485.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 20855388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).