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

C19H18N4O3 — CID 98208172

IUPAC(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-15-10-8-14(9-11-15)23-18(24)16-17(19(23)25)22(21-20-16)12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17+/m1/s1
InChIKeyVKVRKORTRNWXTE-SJORKVTESA-N
MW350.38 g/mol
LogP2.58
Rot. Bonds5

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

(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208172) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98208172
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H18N4O3/c1-2-26-15-10-8-14(9-11-15)23-18(24)16-17(19(23)25)22(21-20-16)12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17+/m1/s1
InChIKeyVKVRKORTRNWXTE-SJORKVTESA-N
XLogP2.58
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.58
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

(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,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,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208195
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855451
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20855388
(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
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208172) is (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VKVRKORTRNWXTE-SJORKVTESA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-15-10-8-14(9-11-15)23-18(24)16-17(19(23)25)22(21-20-16)12-13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 350.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).