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

C20H20N4O3 — CID 30849005

IUPAC(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H20N4O3/c1-4-27-16-7-5-14(6-8-16)24-18-17(21-22-24)19(25)23(20(18)26)15-10-12(2)9-13(3)11-15/h5-11,17-18H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyBSTPQPCGVYXRTA-MSOLQXFVSA-N
MW364.41 g/mol
LogP3.20
Rot. Bonds4

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

(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 30849005) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID30849005
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C20H20N4O3/c1-4-27-16-7-5-14(6-8-16)24-18-17(21-22-24)19(25)23(20(18)26)15-10-12(2)9-13(3)11-15/h5-11,17-18H,4H2,1-3H3/t17-,18+/m1/s1
InChIKeyBSTPQPCGVYXRTA-MSOLQXFVSA-N
XLogP3.20
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(3,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377196
(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369201
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30848907
(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-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
(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)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841
(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208174
(3aS,6aR)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208175
(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185805
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369195
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208172

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 30849005) is (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2N=N[C@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is BSTPQPCGVYXRTA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-27-16-7-5-14(6-8-16)24-18-17(21-22-24)19(25)23(20(18)26)15-10-12(2)9-13(3)11-15/h5-11,17-18H,4H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 364.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 30849005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).