1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 18937
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c15-11(16)10-8-14(13-12-10)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
• InChIKey: UQCHTAKSQAIGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-phenylethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxylic acid; 1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08445800
• PubChem SID: 160982244
• PubChem CID: 18524983

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3635436
• LogD (pH = 7.4): -1.3948327
• Log P: 2.0767975
• Molar Refractivity: 69.5702 cm^3
• Polarizability: 21.75062 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.05
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false