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

C18H15FN4O2 — CID 98369360

IUPAC(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(c4ccccc4C)[C@H]3C2=O)cc1F
InChIInChI=1S/C18H15FN4O2/c1-10-7-8-12(9-13(10)19)22-17(24)15-16(18(22)25)23(21-20-15)14-6-4-3-5-11(14)2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeySBKWQOHZEKVDSX-JKSUJKDBSA-N
MW338.34 g/mol
LogP2.94
Rot. Bonds2

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

(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369360) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369360
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(c4ccccc4C)[C@H]3C2=O)cc1F
InChIInChI=1S/C18H15FN4O2/c1-10-7-8-12(9-13(10)19)22-17(24)15-16(18(22)25)23(21-20-15)14-6-4-3-5-11(14)2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeySBKWQOHZEKVDSX-JKSUJKDBSA-N
XLogP2.94
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.94
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

(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377143
(3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369293
(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879981
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377185
(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369525
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aS,6aR)-5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369464
(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1225089
(3aS,6aR)-5-(4-ethylphenyl)-3-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98367822
(3aR,6aS)-5-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369319

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369360) is (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(c4ccccc4C)[C@H]3C2=O)cc1F.
What is the InChIKey of (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is SBKWQOHZEKVDSX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-10-7-8-12(9-13(10)19)22-17(24)15-16(18(22)25)23(21-20-15)14-6-4-3-5-11(14)2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 338.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).