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

C19H12BrFN6O3 — CID 45499265

IUPAC3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3nc(-c4ccccc4Br)no3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H12BrFN6O3/c20-13-4-2-1-3-12(13)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)11-7-5-10(21)6-8-11/h1-8,15-16H,9H2
InChIKeyTWVUHXSUIPSQPF-UHFFFAOYSA-N
MW471.25 g/mol
LogP3.13
Rot. Bonds4

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

3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 45499265) has the molecular formula C19H12BrFN6O3 and a molecular weight of 471.25 g/mol. Its IUPAC name is 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID45499265
Molecular FormulaC19H12BrFN6O3
Molecular Weight471.25 g/mol
Exact Mass470.01
IUPAC Name3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3nc(-c4ccccc4Br)no3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H12BrFN6O3/c20-13-4-2-1-3-12(13)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)11-7-5-10(21)6-8-11/h1-8,15-16H,9H2
InChIKeyTWVUHXSUIPSQPF-UHFFFAOYSA-N
XLogP3.13
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 45499265) is 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(Cc3nc(-c4ccccc4Br)no3)C2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is TWVUHXSUIPSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN6O3/c20-13-4-2-1-3-12(13)17-22-14(30-24-17)9-26-16-15(23-25-26)18(28)27(19(16)29)11-7-5-10(21)6-8-11/h1-8,15-16H,9H2.
What are the key properties of 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 471.25 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 45499265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).