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

C19H17ClN4O3 — CID 98369201

IUPAC(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C19H17ClN4O3/c1-3-27-14-8-6-12(7-9-14)24-17-16(21-22-24)18(25)23(19(17)26)13-5-4-11(2)15(20)10-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1
InChIKeyWUNPXYSLXAANRA-DLBZAZTESA-N
MW384.82 g/mol
LogP3.54
Rot. Bonds4

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

(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369201) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369201
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCOc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C19H17ClN4O3/c1-3-27-14-8-6-12(7-9-14)24-17-16(21-22-24)18(25)23(19(17)26)13-5-4-11(2)15(20)10-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1
InChIKeyWUNPXYSLXAANRA-DLBZAZTESA-N
XLogP3.54
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.54
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-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849005
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 92762730
2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 71821101
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
(3aS,6aR)-3-(3-chloro-4-methylphenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369190
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aS,6aR)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208175
(3aS,6aS)-5-(4-ethoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208174
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369201) is (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCOc1ccc(N2N=N[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is WUNPXYSLXAANRA-DLBZAZTESA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-27-14-8-6-12(7-9-14)24-17-16(21-22-24)18(25)23(19(17)26)13-5-4-11(2)15(20)10-13/h4-10,16-17H,3H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 384.82 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).