5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

C17H22N4O2 — CID 94946159

IUPAC5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1CCc1ccccc1
InChIInChI=1S/C17H22N4O2/c22-17(23)16-15(9-8-14-6-2-1-3-7-14)21(19-18-16)13-12-20-10-4-5-11-20/h1-3,6-7H,4-5,8-13H2,(H,22,23)
InChIKeyDAZZJMYZNHJEKQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.86
Rot. Bonds7

About 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (PubChem CID 94946159) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
PubChem CID94946159
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1CCc1ccccc1
InChIInChI=1S/C17H22N4O2/c22-17(23)16-15(9-8-14-6-2-1-3-7-14)21(19-18-16)13-12-20-10-4-5-11-20/h1-3,6-7H,4-5,8-13H2,(H,22,23)
InChIKeyDAZZJMYZNHJEKQ-UHFFFAOYSA-N
XLogP1.86
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 82891911
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
CID 94946186
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-methyl-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 82211172

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (CID 94946159) is 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCN2CCCC2)c1CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The InChIKey is DAZZJMYZNHJEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-17(23)16-15(9-8-14-6-2-1-3-7-14)21(19-18-16)13-12-20-10-4-5-11-20/h1-3,6-7H,4-5,8-13H2,(H,22,23).
What are the key properties of 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94946159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).