5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

C13H14N4O2 — CID 117399252

IUPAC5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(-n3ccnn3)cc2)C1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-7-12(14-8-10)9-1-3-11(4-2-9)17-6-5-15-16-17/h1-6,10,12,14H,7-8H2,(H,18,19)
InChIKeyZSDAUCGNNNLVKR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.00
Rot. Bonds3

About 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117399252) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117399252
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(-n3ccnn3)cc2)C1
InChIInChI=1S/C13H14N4O2/c18-13(19)10-7-12(14-8-10)9-1-3-11(4-2-9)17-6-5-15-16-17/h1-6,10,12,14H,7-8H2,(H,18,19)
InChIKeyZSDAUCGNNNLVKR-UHFFFAOYSA-N
XLogP1.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 117399252) is 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(-n3ccnn3)cc2)C1.
What is the InChIKey of 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZSDAUCGNNNLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(19)10-7-12(14-8-10)9-1-3-11(4-2-9)17-6-5-15-16-17/h1-6,10,12,14H,7-8H2,(H,18,19).
What are the key properties of 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(triazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117399252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).