(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C16H11FN4O2 — CID 98188516

IUPAC(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@H]2N=NN(c3cccc(F)c3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C16H11FN4O2/c17-10-5-4-8-12(9-10)21-14-13(18-19-21)15(22)20(16(14)23)11-6-2-1-3-7-11/h1-9,13-14H/t13-,14-/m0/s1
InChIKeyYPESBVNUZLGZEQ-KBPBESRZSA-N
MW310.29 g/mol
LogP2.32
Rot. Bonds2

About (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98188516) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98188516
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@H]2N=NN(c3cccc(F)c3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C16H11FN4O2/c17-10-5-4-8-12(9-10)21-14-13(18-19-21)15(22)20(16(14)23)11-6-2-1-3-7-11/h1-9,13-14H/t13-,14-/m0/s1
InChIKeyYPESBVNUZLGZEQ-KBPBESRZSA-N
XLogP2.32
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990
(3aS,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aS,6aS)-5-(4-ethylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98173803
3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 112708429
(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185684
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180
(3aS,6aS)-5-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185726
(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1225089
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369125
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98188516) is (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(c3cccc(F)c3)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is YPESBVNUZLGZEQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-10-5-4-8-12(9-10)21-14-13(18-19-21)15(22)20(16(14)23)11-6-2-1-3-7-11/h1-9,13-14H/t13-,14-/m0/s1.
What are the key properties of (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 310.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(3-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98188516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).