1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C21H16BrN5O2 — CID 662550

IUPAC1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C21H16BrN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25)
InChIKeyFOFVSZNIESXNIR-UHFFFAOYSA-N
MW450.30 g/mol
LogP3.75
Rot. Bonds3

About 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 662550) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID662550
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIInChI=1S/C21H16BrN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25)
InChIKeyFOFVSZNIESXNIR-UHFFFAOYSA-N
XLogP3.75
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 662550) is 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2.
What is the InChIKey of 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is FOFVSZNIESXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25).
What are the key properties of 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 450.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 662550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).