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

C20H20N4O2 — CID 30848907

IUPAC(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@@H]3N=NN(c4cc(C)cc(C)c4)[C@H]3C2=O)cc1
InChIInChI=1S/C20H20N4O2/c1-4-14-5-7-15(8-6-14)23-19(25)17-18(20(23)26)24(22-21-17)16-10-12(2)9-13(3)11-16/h5-11,17-18H,4H2,1-3H3/t17-,18-/m1/s1
InChIKeyXVSCYKPGYCYGES-QZTJIDSGSA-N
MW348.41 g/mol
LogP3.36
Rot. Bonds3

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

(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30848907) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID30848907
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@@H]3N=NN(c4cc(C)cc(C)c4)[C@H]3C2=O)cc1
InChIInChI=1S/C20H20N4O2/c1-4-14-5-7-15(8-6-14)23-19(25)17-18(20(23)26)24(22-21-17)16-10-12(2)9-13(3)11-16/h5-11,17-18H,4H2,1-3H3/t17-,18-/m1/s1
InChIKeyXVSCYKPGYCYGES-QZTJIDSGSA-N
XLogP3.36
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-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

(3aS,6aS)-5-(4-ethylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98173803
3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377196
(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185684
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849005
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185704
(3aS,6aS)-5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185726
(3aS,6aR)-5-(4-ethylphenyl)-3-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98367822
(3aS,6aR)-3-(4-bromo-3-methylphenyl)-5-(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369214
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 98186936
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30848907) is (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(N2C(=O)[C@@H]3N=NN(c4cc(C)cc(C)c4)[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is XVSCYKPGYCYGES-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-14-5-7-15(8-6-14)23-19(25)17-18(20(23)26)24(22-21-17)16-10-12(2)9-13(3)11-16/h5-11,17-18H,4H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 348.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30848907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).