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

C24H18ClN5O4 — CID 20852300

IUPAC2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClN5O4/c25-15-6-10-17(11-7-15)30-23(32)21-22(24(30)33)29(28-27-21)14-20(31)26-16-8-12-19(13-9-16)34-18-4-2-1-3-5-18/h1-13,21-22H,14H2,(H,26,31)
InChIKeyQGBCYNNQVKYWHB-UHFFFAOYSA-N
MW475.89 g/mol
LogP4.06
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 20852300) has the molecular formula C24H18ClN5O4 and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID20852300
Molecular FormulaC24H18ClN5O4
Molecular Weight475.89 g/mol
Exact Mass475.10
IUPAC Name2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(CN1N=NC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H18ClN5O4/c25-15-6-10-17(11-7-15)30-23(32)21-22(24(30)33)29(28-27-21)14-20(31)26-16-8-12-19(13-9-16)34-18-4-2-1-3-5-18/h1-13,21-22H,14H2,(H,26,31)
InChIKeyQGBCYNNQVKYWHB-UHFFFAOYSA-N
XLogP4.06
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98175668
2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20855388
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98203507
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245382
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245380
2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98203709
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-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chlorophenyl)acetamide
CID 51390794
2-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 41170952
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7245386
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246098

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide (CID 20852300) is 2-[5-(4-chlorophenyl)-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-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is O=C(CN1N=NC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is QGBCYNNQVKYWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O4/c25-15-6-10-17(11-7-15)30-23(32)21-22(24(30)33)29(28-27-21)14-20(31)26-16-8-12-19(13-9-16)34-18-4-2-1-3-5-18/h1-13,21-22H,14H2,(H,26,31).
What are the key properties of 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide?
2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 475.89 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 20852300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).