5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid

C15H19N3O2 — CID 82206153

IUPAC5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-10(2)9-13-14(15(19)20)16-17-18(13)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyVYJLDQDXQDVECG-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.78
Rot. Bonds5

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

5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid (PubChem CID 82206153) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
PubChem CID82206153
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1C(C)c1ccccc1
InChIInChI=1S/C15H19N3O2/c1-10(2)9-13-14(15(19)20)16-17-18(13)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyVYJLDQDXQDVECG-UHFFFAOYSA-N
XLogP2.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-methylpropyl)-1-(1-phenylethyl)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-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
1-(1-amino-1-oxobutan-2-yl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645561
5-(2-methylpropyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102645615
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645639
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206155
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid (CID 82206153) is 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1C(C)c1ccccc1.
What is the InChIKey of 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is VYJLDQDXQDVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(2)9-13-14(15(19)20)16-17-18(13)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,19,20).
What are the key properties of 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid?
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).