(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H17BrN4O2 — CID 98369214

IUPAC(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3ccc(Br)c(C)c3)C2=O)c1
InChIInChI=1S/C19H17BrN4O2/c1-10-6-11(2)8-14(7-10)23-18(25)16-17(19(23)26)24(22-21-16)13-4-5-15(20)12(3)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1
InChIKeyXVQMWAKJOCKHRD-SJORKVTESA-N
MW413.28 g/mol
LogP3.87
Rot. Bonds2

About (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369214) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369214
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3ccc(Br)c(C)c3)C2=O)c1
InChIInChI=1S/C19H17BrN4O2/c1-10-6-11(2)8-14(7-10)23-18(25)16-17(19(23)26)24(22-21-16)13-4-5-15(20)12(3)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1
InChIKeyXVQMWAKJOCKHRD-SJORKVTESA-N
XLogP3.87
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-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

3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377196
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30848907
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849005
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369195
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369214) is (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](N=NN3c3ccc(Br)c(C)c3)C2=O)c1.
What is the InChIKey of (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is XVQMWAKJOCKHRD-SJORKVTESA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-10-6-11(2)8-14(7-10)23-18(25)16-17(19(23)26)24(22-21-16)13-4-5-15(20)12(3)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 413.28 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).