5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266557
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(c(n(nn1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-11(8-6-7-8)15(14-13-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
• InChIKey: IMCJMKXJTVDBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-phenyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10003290
• PubChem SID: 164322467
• PubChem CID: 24274767

CALCULATED PROPERTIES

• Acid pKa: 3.0350864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08581317
• LogD (pH = 7.4): -1.1253612
• Log P: 2.3449523
• Molar Refractivity: 62.004 cm^3
• Polarizability: 23.592922 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%