2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid

C21H22N4O2 — CID 129450576

IUPAC2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)c(N3CC[C@@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-15-8-10-18(11-9-15)25-22-19(21(26)27)20(23-25)24-13-12-17(14-24)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyVPYCONHFQXTZNV-QGZVFWFLSA-N
MW362.43 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid

2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid (PubChem CID 129450576) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
PubChem CID129450576
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)c(N3CC[C@@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-2-15-8-10-18(11-9-15)25-22-19(21(26)27)20(23-25)24-13-12-17(14-24)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyVPYCONHFQXTZNV-QGZVFWFLSA-N
XLogP3.52
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid (CID 129450576) is 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid is CCc1ccc(-n2nc(C(=O)O)c(N3CC[C@@H](c4ccccc4)C3)n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The InChIKey is VPYCONHFQXTZNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-15-8-10-18(11-9-15)25-22-19(21(26)27)20(23-25)24-13-12-17(14-24)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-[(3S)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 129450576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).