2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione

C15H10ClN5O2 — CID 6457933

IUPAC2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESCc1nc2nc(N3C(=O)c4ccccc4C3=O)nn2c(C)c1Cl
InChIInChI=1S/C15H10ClN5O2/c1-7-11(16)8(2)21-14(17-7)18-15(19-21)20-12(22)9-5-3-4-6-10(9)13(20)23/h3-6H,1-2H3
InChIKeyLIVIIHHLQCCODI-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.20
Rot. Bonds1

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

2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (PubChem CID 6457933) has the molecular formula C15H10ClN5O2 and a molecular weight of 327.73 g/mol. Its IUPAC name is 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
PubChem CID6457933
Molecular FormulaC15H10ClN5O2
Molecular Weight327.73 g/mol
Exact Mass327.05
IUPAC Name2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESCc1nc2nc(N3C(=O)c4ccccc4C3=O)nn2c(C)c1Cl
InChIInChI=1S/C15H10ClN5O2/c1-7-11(16)8(2)21-14(17-7)18-15(19-21)20-12(22)9-5-3-4-6-10(9)13(20)23/h3-6H,1-2H3
InChIKeyLIVIIHHLQCCODI-UHFFFAOYSA-N
XLogP2.20
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.20
H-Bond Donors ≤ 50
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 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (CID 6457933) is 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is Cc1nc2nc(N3C(=O)c4ccccc4C3=O)nn2c(C)c1Cl.
What is the InChIKey of 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The InChIKey is LIVIIHHLQCCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2/c1-7-11(16)8(2)21-14(17-7)18-15(19-21)20-12(22)9-5-3-4-6-10(9)13(20)23/h3-6H,1-2H3.
What are the key properties of 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione has a molecular weight of 327.73 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 6457933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).