1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione

C21H19N5O2 — CID 3426938

IUPAC1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C21H19N5O2/c27-18-11-12-19(28)25(18)21-23-20-22-16(14-7-3-1-4-8-14)13-17(26(20)24-21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)
InChIKeyZZMZBXBAKBEEIG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.08
Rot. Bonds3

About 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione

1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (PubChem CID 3426938) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
PubChem CID3426938
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C21H19N5O2/c27-18-11-12-19(28)25(18)21-23-20-22-16(14-7-3-1-4-8-14)13-17(26(20)24-21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)
InChIKeyZZMZBXBAKBEEIG-UHFFFAOYSA-N
XLogP3.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.08
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-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (CID 3426938) is 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2.
What is the InChIKey of 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is ZZMZBXBAKBEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-18-11-12-19(28)25(18)21-23-20-22-16(14-7-3-1-4-8-14)13-17(26(20)24-21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24).
What are the key properties of 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 373.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3426938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).