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

C18H14BrClN4O3 — CID 98175594

IUPAC(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(Br)c(CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1
InChIInChI=1S/C18H14BrClN4O3/c1-27-13-6-7-14(19)10(8-13)9-23-16-15(21-22-23)17(25)24(18(16)26)12-4-2-11(20)3-5-12/h2-8,15-16H,9H2,1H3/t15-,16+/m0/s1
InChIKeyRMSJMRZAIHEIGJ-JKSUJKDBSA-N
MW449.69 g/mol
LogP3.60
Rot. Bonds4

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

(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98175594) has the molecular formula C18H14BrClN4O3 and a molecular weight of 449.69 g/mol. Its IUPAC name is (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98175594
Molecular FormulaC18H14BrClN4O3
Molecular Weight449.69 g/mol
Exact Mass447.99
IUPAC Name(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(Br)c(CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1
InChIInChI=1S/C18H14BrClN4O3/c1-27-13-6-7-14(19)10(8-13)9-23-16-15(21-22-23)17(25)24(18(16)26)12-4-2-11(20)3-5-12/h2-8,15-16H,9H2,1H3/t15-,16+/m0/s1
InChIKeyRMSJMRZAIHEIGJ-JKSUJKDBSA-N
XLogP3.60
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 41287081
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
(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)-5-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208293
(3aR,6aS)-5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245667
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 16832431
(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185805
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98203507
(3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51630584

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98175594) is (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(Br)c(CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1.
What is the InChIKey of (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is RMSJMRZAIHEIGJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H14BrClN4O3/c1-27-13-6-7-14(19)10(8-13)9-23-16-15(21-22-23)17(25)24(18(16)26)12-4-2-11(20)3-5-12/h2-8,15-16H,9H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 449.69 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98175594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).