5-cyclopropyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266575
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(n(nn1)c1ccc(cc1)C)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C13H13N3O2/c1-8-2-6-10(7-3-8)16-12(9-4-5-9)11(13(17)18)14-15-16/h2-3,6-7,9H,4-5H2,1H3,(H,17,18)
• InChIKey: NWCQWSZPGGUHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003280
• PubChem SID: 164322485
• PubChem CID: 24274756

CALCULATED PROPERTIES

• Acid pKa: 3.0350864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4276082
• LogD (pH = 7.4): -0.6119398
• Log P: 2.8583736
• Molar Refractivity: 67.0452 cm^3
• Polarizability: 25.352129 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%