2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride

C17H16ClN5O2 — CID 82593518

IUPAC2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
SMILESCc1cc(C)n2c(CCN3C(=O)c4ccccc4C3=O)nnc2n1.Cl
InChIInChI=1S/C17H15N5O2.ClH/c1-10-9-11(2)22-14(19-20-17(22)18-10)7-8-21-15(23)12-5-3-4-6-13(12)16(21)24;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyROXQMURMSOUNRI-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.00
Rot. Bonds3

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

2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 82593518) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID82593518
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
SMILESCc1cc(C)n2c(CCN3C(=O)c4ccccc4C3=O)nnc2n1.Cl
InChIInChI=1S/C17H15N5O2.ClH/c1-10-9-11(2)22-14(19-20-17(22)18-10)7-8-21-15(23)12-5-3-4-6-13(12)16(21)24;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyROXQMURMSOUNRI-UHFFFAOYSA-N
XLogP2.00
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.00
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-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride (CID 82593518) is 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride is Cc1cc(C)n2c(CCN3C(=O)c4ccccc4C3=O)nnc2n1.Cl.
What is the InChIKey of 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is ROXQMURMSOUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.ClH/c1-10-9-11(2)22-14(19-20-17(22)18-10)7-8-21-15(23)12-5-3-4-6-13(12)16(21)24;/h3-6,9H,7-8H2,1-2H3;1H.
What are the key properties of 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride?
2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 357.80 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 82593518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).