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

C18H15FN4O2 — CID 98185684

IUPAC(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(F)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H15FN4O2/c1-2-11-3-7-13(8-4-11)22-17(24)15-16(18(22)25)23(21-20-15)14-9-5-12(19)6-10-14/h3-10,15-16H,2H2,1H3/t15-,16-/m0/s1
InChIKeyHESAHRZITPKGOZ-HOTGVXAUSA-N
MW338.34 g/mol
LogP2.89
Rot. Bonds3

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

(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98185684) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98185684
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(F)cc4)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H15FN4O2/c1-2-11-3-7-13(8-4-11)22-17(24)15-16(18(22)25)23(21-20-15)14-9-5-12(19)6-10-14/h3-10,15-16H,2H2,1H3/t15-,16-/m0/s1
InChIKeyHESAHRZITPKGOZ-HOTGVXAUSA-N
XLogP2.89
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.89
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,6aS)-5-(4-ethylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98173803
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(4-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30848907
(3aS,6aR)-5-(4-ethylphenyl)-3-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98367822
(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990
(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-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185704
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98046182
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369125
(3aR,6aR)-5-(2,3-dihydro-1H-inden-5-yl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92880013

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98185684) is (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(F)cc4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is HESAHRZITPKGOZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-2-11-3-7-13(8-4-11)22-17(24)15-16(18(22)25)23(21-20-15)14-9-5-12(19)6-10-14/h3-10,15-16H,2H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 338.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-ethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98185684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).