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

C21H18N6O3S — CID 53017907

IUPAC3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCSc1cccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)c1
InChIInChI=1S/C21H18N6O3S/c1-12-5-3-6-13(9-12)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)14-7-4-8-15(10-14)31-2/h3-10,17-18H,11H2,1-2H3
InChIKeyKSQMDVSBKOFKOX-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.26
Rot. Bonds5

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

3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 53017907) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID53017907
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCSc1cccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)c1
InChIInChI=1S/C21H18N6O3S/c1-12-5-3-6-13(9-12)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)14-7-4-8-15(10-14)31-2/h3-10,17-18H,11H2,1-2H3
InChIKeyKSQMDVSBKOFKOX-UHFFFAOYSA-N
XLogP3.26
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257066
(3aR,6aS)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188498
(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-(3,4-dimethoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 45499966
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,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-(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 53017907) is 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CSc1cccc(N2C(=O)C3N=NN(Cc4nc(-c5cccc(C)c5)no4)C3C2=O)c1.
What is the InChIKey of 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is KSQMDVSBKOFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12-5-3-6-13(9-12)19-22-16(30-24-19)11-26-18-17(23-25-26)20(28)27(21(18)29)14-7-4-8-15(10-14)31-2/h3-10,17-18H,11H2,1-2H3.
What are the key properties of 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 434.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 53017907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).