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

C19H17FN4O3 — CID 98208195

IUPAC(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccccc4F)[C@H]3C2=O)cc1
InChIInChI=1S/C19H17FN4O3/c1-2-27-14-9-7-13(8-10-14)24-18(25)16-17(19(24)26)23(22-21-16)11-12-5-3-4-6-15(12)20/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1
InChIKeyXQXWODUDKCZOQL-IAGOWNOFSA-N
MW368.37 g/mol
LogP2.72
Rot. Bonds5

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

(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98208195) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98208195
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccccc4F)[C@H]3C2=O)cc1
InChIInChI=1S/C19H17FN4O3/c1-2-27-14-9-7-13(8-10-14)24-18(25)16-17(19(24)26)23(22-21-16)11-12-5-3-4-6-15(12)20/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1
InChIKeyXQXWODUDKCZOQL-IAGOWNOFSA-N
XLogP2.72
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.72
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,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
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208172
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841
(3aR,6aS)-5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245667
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
(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-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245829
2-[(3aR,6aS)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 51426654
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245578

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98208195) is (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4ccccc4F)[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is XQXWODUDKCZOQL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-2-27-14-9-7-13(8-10-14)24-18(25)16-17(19(24)26)23(22-21-16)11-12-5-3-4-6-15(12)20/h3-10,16-17H,2,11H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 368.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98208195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).