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

C19H16BrN5O4 — CID 75528043

IUPACN-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1
InChIInChI=1S/C19H16BrN5O4/c1-29-14-8-6-13(7-9-14)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-4-2-11(20)3-5-12/h2-9,16-17H,10H2,1H3,(H,21,26)
InChIKeyDOYUZMNNPMDUBV-UHFFFAOYSA-N
MW458.27 g/mol
LogP2.39
Rot. Bonds5

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

N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 75528043) has the molecular formula C19H16BrN5O4 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID75528043
Molecular FormulaC19H16BrN5O4
Molecular Weight458.27 g/mol
Exact Mass457.04
IUPAC NameN-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCOc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1
InChIInChI=1S/C19H16BrN5O4/c1-29-14-8-6-13(7-9-14)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-4-2-11(20)3-5-12/h2-9,16-17H,10H2,1H3,(H,21,26)
InChIKeyDOYUZMNNPMDUBV-UHFFFAOYSA-N
XLogP2.39
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 52.39
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-[(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
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591067
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702
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-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 51469065
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
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590862
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-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 98175393
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-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98207935

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 75528043) is N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is DOYUZMNNPMDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O4/c1-29-14-8-6-13(7-9-14)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-12-4-2-11(20)3-5-12/h2-9,16-17H,10H2,1H3,(H,21,26).
What are the key properties of N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 458.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 75528043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).