2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione

C20H17N5O2 — CID 665695

IUPAC2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESCC1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C20H17N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12,16H,11H2,1H3,(H,21,22,23)
InChIKeyKEOTWYBDXVVRSM-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.87
Rot. Bonds2

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

2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (PubChem CID 665695) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
PubChem CID665695
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESCC1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C20H17N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12,16H,11H2,1H3,(H,21,22,23)
InChIKeyKEOTWYBDXVVRSM-UHFFFAOYSA-N
XLogP2.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-3-yl)butanamide
CID 659998
2-[7-(4-chlorophenyl)-5-oxo-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1H-isoindole-1,3(2H)-dione
CID 664451
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 664858
[4-Chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
CID 1929026
N-(5-oxo-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 5198984
2-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 3632338
2-(5,7-diphenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 665735
4-methyl-N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 4325938
2-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 661941
2-[4-(1H-1,2,4-triazol-1-yl)butyl]-1H-isoindol-1,3(2H)-dione
CID 13588858
2,5-Pyrrolidinedione, 1-(5,7-diphenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075111
1-(5-Oxo-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
CID 660700

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (CID 665695) is 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is CC1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1.
What is the InChIKey of 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The InChIKey is KEOTWYBDXVVRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-10,12,16H,11H2,1H3,(H,21,22,23).
What are the key properties of 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione has a molecular weight of 359.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 665695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).