(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H20N4O3 — CID 98208174

IUPAC(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccccc4C)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-16-10-8-15(9-11-16)24-19(25)17-18(20(24)26)23(22-21-17)12-14-7-5-4-6-13(14)2/h4-11,17-18H,3,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyVIOVSNWSXDKUJK-ROUUACIJSA-N
MW364.41 g/mol
LogP2.89
Rot. Bonds5

About (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208174) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98208174
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccccc4C)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H20N4O3/c1-3-27-16-10-8-15(9-11-16)24-19(25)17-18(20(24)26)23(22-21-17)12-14-7-5-4-6-13(14)2/h4-11,17-18H,3,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyVIOVSNWSXDKUJK-ROUUACIJSA-N
XLogP2.89
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.89
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

(3aS,6aR)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208175
(3aR,6aS)-5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245667
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208195
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208172
(3aR,6aS)-5-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 94199252
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728
(3aS,6aR)-5-(3-chloro-4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246028
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
3-[(2,5-dimethylphenyl)methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855398
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849005
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208174) is (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccccc4C)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VIOVSNWSXDKUJK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-16-10-8-15(9-11-16)24-19(25)17-18(20(24)26)23(22-21-17)12-14-7-5-4-6-13(14)2/h4-11,17-18H,3,12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 364.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).