2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H23N5O2 — CID 665735

IUPAC2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C25H23N5O2/c31-22-18-13-7-8-14-19(18)23(32)29(22)25-27-24-26-20(16-9-3-1-4-10-16)15-21(30(24)28-25)17-11-5-2-6-12-17/h1-12,18-21H,13-15H2,(H,26,27,28)
InChIKeyLJUIHPXVUYBPKS-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.88
Rot. Bonds3

About 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 665735) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID665735
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIInChI=1S/C25H23N5O2/c31-22-18-13-7-8-14-19(18)23(32)29(22)25-27-24-26-20(16-9-3-1-4-10-16)15-21(30(24)28-25)17-11-5-2-6-12-17/h1-12,18-21H,13-15H2,(H,26,27,28)
InChIKeyLJUIHPXVUYBPKS-UHFFFAOYSA-N
XLogP3.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 665735) is 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2.
What is the InChIKey of 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LJUIHPXVUYBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-22-18-13-7-8-14-19(18)23(32)29(22)25-27-24-26-20(16-9-3-1-4-10-16)15-21(30(24)28-25)17-11-5-2-6-12-17/h1-12,18-21H,13-15H2,(H,26,27,28).
What are the key properties of 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 665735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).