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

C20H22N4O3 — CID 171664172

IUPAC5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C
InChIInChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27)
InChIKeyQMWHFOGCCWFGSI-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.78
Rot. Bonds3

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

5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664172) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664172
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C
InChIInChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27)
InChIKeyQMWHFOGCCWFGSI-UHFFFAOYSA-N
XLogP1.78
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664172) is 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is CN1C(=O)c2ccc(-c3ccc(C4NNNC4C(=O)O)cc3)cc2C1(C)C.
What is the InChIKey of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is QMWHFOGCCWFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2)15-10-13(8-9-14(15)18(25)24(20)3)11-4-6-12(7-5-11)16-17(19(26)27)22-23-21-16/h4-10,16-17,21-23H,1-3H3,(H,26,27).
What are the key properties of 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3,3-trimethyl-1-oxoisoindol-5-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).