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

C20H18BrN5O3 — CID 20852338

IUPACN-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1C
InChIInChI=1S/C20H18BrN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyPJZIAQZYDJETHO-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.00
Rot. Bonds4

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

N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (PubChem CID 20852338) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
PubChem CID20852338
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC NameN-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
SMILESCc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1C
InChIInChI=1S/C20H18BrN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27)
InChIKeyPJZIAQZYDJETHO-UHFFFAOYSA-N
XLogP3.00
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7246175
2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 92734512
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-[(3aR,6aS)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-bromophenyl)acetamide
CID 98167366
methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98175909
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
N-(4-bromophenyl)-2-[5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20855358
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-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 18590923
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 75528043

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide (CID 20852338) is N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is Cc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4ccc(Br)cc4)C3C2=O)cc1C.
What is the InChIKey of N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
The InChIKey is PJZIAQZYDJETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-11-3-8-15(9-12(11)2)26-19(28)17-18(20(26)29)25(24-23-17)10-16(27)22-14-6-4-13(21)5-7-14/h3-9,17-18H,10H2,1-2H3,(H,22,27).
What are the key properties of N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide?
N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide has a molecular weight of 456.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide is sourced from PubChem (CID 20852338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).