2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione

C17H15N5O2S — CID 16580530

IUPAC2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nc2ncccn2n1
InChIInChI=1S/C17H15N5O2S/c23-14-12-6-1-2-7-13(12)15(24)21(14)9-3-4-11-25-17-19-16-18-8-5-10-22(16)20-17/h1-2,5-8,10H,3-4,9,11H2
InChIKeyMQLISWBPYHECDG-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.29
Rot. Bonds6

About 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione

2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione (PubChem CID 16580530) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione
PubChem CID16580530
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nc2ncccn2n1
InChIInChI=1S/C17H15N5O2S/c23-14-12-6-1-2-7-13(12)15(24)21(14)9-3-4-11-25-17-19-16-18-8-5-10-22(16)20-17/h1-2,5-8,10H,3-4,9,11H2
InChIKeyMQLISWBPYHECDG-UHFFFAOYSA-N
XLogP2.29
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 7732303
N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196826
2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47134889
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 51111566
2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
CID 139959390
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351550

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione (CID 16580530) is 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nc2ncccn2n1.
What is the InChIKey of 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione?
The InChIKey is MQLISWBPYHECDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c23-14-12-6-1-2-7-13(12)15(24)21(14)9-3-4-11-25-17-19-16-18-8-5-10-22(16)20-17/h1-2,5-8,10H,3-4,9,11H2.
What are the key properties of 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione?
2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione has a molecular weight of 353.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 16580530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).