2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide

C21H20BrN5O3 — CID 18590923

IUPAC2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C21H20BrN5O3/c1-12(2)13-3-7-15(8-4-13)23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)16-9-5-14(22)6-10-16/h3-10,12,18-19H,11H2,1-2H3,(H,23,28)
InChIKeyMASLWBOKCGOADB-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.50
Rot. Bonds5

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

2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 18590923) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID18590923
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C21H20BrN5O3/c1-12(2)13-3-7-15(8-4-13)23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)16-9-5-14(22)6-10-16/h3-10,12,18-19H,11H2,1-2H3,(H,23,28)
InChIKeyMASLWBOKCGOADB-UHFFFAOYSA-N
XLogP3.50
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-bromophenyl)acetamide
CID 98167366
2-[(3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-bromophenyl)acetamide
CID 41015408
2-[(3aS,6aS)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 98046167
2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98208054
2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-bromophenyl)acetamide
CID 98203733
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-bromophenyl)acetamide
CID 98203734
2-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 98175393
2-[(3aR,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7245992
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 75528043
2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methylphenyl)acetamide
CID 98047026
N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852338
2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 98208057

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 18590923) is 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2N=NC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is MASLWBOKCGOADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-12(2)13-3-7-15(8-4-13)23-17(28)11-26-19-18(24-25-26)20(29)27(21(19)30)16-9-5-14(22)6-10-16/h3-10,12,18-19H,11H2,1-2H3,(H,23,28).
What are the key properties of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide?
2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 470.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 18590923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).