1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid

C17H13N5O5 — CID 46262638

IUPAC1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid
SMILESCCCc1cc(=O)n2[nH]c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)nc2n1
InChIInChI=1S/C17H13N5O5/c1-2-3-9-7-12(23)22-16(18-9)19-17(20-22)21-13(24)10-5-4-8(15(26)27)6-11(10)14(21)25/h4-7H,2-3H2,1H3,(H,26,27)(H,18,19,20)
InChIKeyMUZDMILHAJMXBH-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.87
Rot. Bonds4

About 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid

1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid (PubChem CID 46262638) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid
PubChem CID46262638
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid
SMILESCCCc1cc(=O)n2[nH]c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)nc2n1
InChIInChI=1S/C17H13N5O5/c1-2-3-9-7-12(23)22-16(18-9)19-17(20-22)21-13(24)10-5-4-8(15(26)27)6-11(10)14(21)25/h4-7H,2-3H2,1H3,(H,26,27)(H,18,19,20)
InChIKeyMUZDMILHAJMXBH-UHFFFAOYSA-N
XLogP0.87
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid (CID 46262638) is 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid is CCCc1cc(=O)n2[nH]c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)nc2n1.
What is the InChIKey of 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid?
The InChIKey is MUZDMILHAJMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-2-3-9-7-12(23)22-16(18-9)19-17(20-22)21-13(24)10-5-4-8(15(26)27)6-11(10)14(21)25/h4-7H,2-3H2,1H3,(H,26,27)(H,18,19,20).
What are the key properties of 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid has a molecular weight of 367.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-5-carboxylic acid is sourced from PubChem (CID 46262638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).