(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C19H17FN4O2 — CID 92879981

IUPAC(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@H]3C(=O)N(c4ccc(C)c(F)c4)C(=O)[C@H]32)c(C)c1
InChIInChI=1S/C19H17FN4O2/c1-10-4-7-15(12(3)8-10)24-17-16(21-22-24)18(25)23(19(17)26)13-6-5-11(2)14(20)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1
InChIKeyWCYZXIZBFPOVLI-SJORKVTESA-N
MW352.37 g/mol
LogP3.25
Rot. Bonds2

About (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 92879981) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID92879981
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@H]3C(=O)N(c4ccc(C)c(F)c4)C(=O)[C@H]32)c(C)c1
InChIInChI=1S/C19H17FN4O2/c1-10-4-7-15(12(3)8-10)24-17-16(21-22-24)18(25)23(19(17)26)13-6-5-11(2)14(20)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1
InChIKeyWCYZXIZBFPOVLI-SJORKVTESA-N
XLogP3.25
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 92879981) is (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=N[C@H]3C(=O)N(c4ccc(C)c(F)c4)C(=O)[C@H]32)c(C)c1.
What is the InChIKey of (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is WCYZXIZBFPOVLI-SJORKVTESA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-10-4-7-15(12(3)8-10)24-17-16(21-22-24)18(25)23(19(17)26)13-6-5-11(2)14(20)9-13/h4-9,16-17H,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 352.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 92879981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).