5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid

C16H19N3O2 — CID 166594583

IUPAC5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Cc1cccc(C#CCC2CC2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)15-14(17-19-18-15)10-13-6-2-5-12(9-13)4-1-3-11-7-8-11/h2,5-6,9,11,14-15,17-19H,3,7-8,10H2,(H,20,21)
InChIKeyPJWMXTPWKLVFJJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.81
Rot. Bonds4

About 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid

5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid (PubChem CID 166594583) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid
PubChem CID166594583
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Cc1cccc(C#CCC2CC2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)15-14(17-19-18-15)10-13-6-2-5-12(9-13)4-1-3-11-7-8-11/h2,5-6,9,11,14-15,17-19H,3,7-8,10H2,(H,20,21)
InChIKeyPJWMXTPWKLVFJJ-UHFFFAOYSA-N
XLogP0.81
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid (CID 166594583) is 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1Cc1cccc(C#CCC2CC2)c1.
What is the InChIKey of 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid?
The InChIKey is PJWMXTPWKLVFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)15-14(17-19-18-15)10-13-6-2-5-12(9-13)4-1-3-11-7-8-11/h2,5-6,9,11,14-15,17-19H,3,7-8,10H2,(H,20,21).
What are the key properties of 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid?
5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-cyclopropylprop-1-ynyl)phenyl]methyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 166594583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).