5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid

C17H22N4O2 — CID 94940297

IUPAC5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)11-15-16(17(22)23)18-19-21(15)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)
InChIKeyMZEOTCGLQRTTLG-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.76
Rot. Bonds5

About 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid

5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid (PubChem CID 94940297) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
PubChem CID94940297
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1-c1ccc(N2CCCC2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)11-15-16(17(22)23)18-19-21(15)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)
InChIKeyMZEOTCGLQRTTLG-UHFFFAOYSA-N
XLogP2.76
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
5-ethyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199577
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036232
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid (CID 94940297) is 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1-c1ccc(N2CCCC2)cc1.
What is the InChIKey of 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid?
The InChIKey is MZEOTCGLQRTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)11-15-16(17(22)23)18-19-21(15)14-7-5-13(6-8-14)20-9-3-4-10-20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23).
What are the key properties of 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).