(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C20H16N6O3 — CID 98257153

IUPAC(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H16N6O3/c1-12-7-9-14(10-8-12)26-19(27)16-17(20(26)28)25(24-22-16)11-15-21-18(23-29-15)13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3/t16-,17-/m0/s1
InChIKeyJBWYQKZEZIRFQB-IRXDYDNUSA-N
MW388.39 g/mol
LogP2.54
Rot. Bonds4

About (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257153) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98257153
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@@H]3C2=O)cc1
InChIInChI=1S/C20H16N6O3/c1-12-7-9-14(10-8-12)26-19(27)16-17(20(26)28)25(24-22-16)11-15-21-18(23-29-15)13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3/t16-,17-/m0/s1
InChIKeyJBWYQKZEZIRFQB-IRXDYDNUSA-N
XLogP2.54
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257156
(3aR,6aR)-5-(4-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98186948
(3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188448
(3aS,6aS)-5-(4-methylphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257127
(3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98167033
5-(4-methoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017912
(3aR,6aR)-5-(3-methoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 94199237
(3aR,6aS)-5-(3-chlorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98256957
3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017879
(3aR,6aS)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98256985
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017905
(3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257119

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257153) is (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5)no4)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is JBWYQKZEZIRFQB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-12-7-9-14(10-8-12)26-19(27)16-17(20(26)28)25(24-22-16)11-15-21-18(23-29-15)13-5-3-2-4-6-13/h2-10,16-17H,11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 388.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).