(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H17BrN4O4 — CID 41287081

IUPAC(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4cc(OC)ccc4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C19H17BrN4O4/c1-27-13-5-3-12(4-6-13)24-18(25)16-17(19(24)26)23(22-21-16)10-11-9-14(28-2)7-8-15(11)20/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyVIWUDRCCCUCZBH-IAGOWNOFSA-N
MW445.27 g/mol
LogP2.96
Rot. Bonds5

About (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 41287081) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID41287081
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC Name(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4cc(OC)ccc4Br)[C@H]3C2=O)cc1
InChIInChI=1S/C19H17BrN4O4/c1-27-13-5-3-12(4-6-13)24-18(25)16-17(19(24)26)23(22-21-16)10-11-9-14(28-2)7-8-15(11)20/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1
InChIKeyVIWUDRCCCUCZBH-IAGOWNOFSA-N
XLogP2.96
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175594
(3aR,6aS)-5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245667
(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245578
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
(3aR,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 94216219
(3aR,6aS)-5-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208293
(3aS,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 95052767
5-(4-methoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017912
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590862
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 75528043
(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175917
(3aR,6aR)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849973

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 41287081) is (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4cc(OC)ccc4Br)[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VIWUDRCCCUCZBH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-27-13-5-3-12(4-6-13)24-18(25)16-17(19(24)26)23(22-21-16)10-11-9-14(28-2)7-8-15(11)20/h3-9,16-17H,10H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 445.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 41287081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).