5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid

C17H16N4O3 — CID 171664148

IUPAC5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C1NCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21
InChIInChI=1S/C17H16N4O3/c22-16-13-6-5-11(7-12(13)8-18-16)9-1-3-10(4-2-9)14-15(17(23)24)20-21-19-14/h1-7,14-15,19-21H,8H2,(H,18,22)(H,23,24)
InChIKeyQWISLRFFGSAOPW-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.70
Rot. Bonds3

About 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid

5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664148) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664148
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C1NCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21
InChIInChI=1S/C17H16N4O3/c22-16-13-6-5-11(7-12(13)8-18-16)9-1-3-10(4-2-9)14-15(17(23)24)20-21-19-14/h1-7,14-15,19-21H,8H2,(H,18,22)(H,23,24)
InChIKeyQWISLRFFGSAOPW-UHFFFAOYSA-N
XLogP0.70
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664148) is 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is O=C1NCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21.
What is the InChIKey of 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is QWISLRFFGSAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-16-13-6-5-11(7-12(13)8-18-16)9-1-3-10(4-2-9)14-15(17(23)24)20-21-19-14/h1-7,14-15,19-21H,8H2,(H,18,22)(H,23,24).
What are the key properties of 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-oxo-2,3-dihydroisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).